1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide

C73H84F3N13O6 — CID 154946226

IUPAC1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2c(c1)CCN(CCNC(=O)C1CCN(c3ccc(C#N)c(-c4c(OC)ccc5c4CCN(CCNC(=O)C4CCN(c6ccc(C(F)(F)F)c(-c7c(OC)ccc8c7CCN(CCNC(=O)C7CCN(c9ccc(C#N)cn9)CC7)C8)n6)CC4)C5)c3)CC1)C2
InChIInChI=1S/C73H84F3N13O6/c1-93-58-10-6-54-45-84(28-16-52(54)40-58)37-25-79-70(90)49-17-31-87(32-18-49)57-9-5-53(43-78)61(41-57)67-59-23-29-85(46-55(59)7-12-63(67)94-2)38-26-81-72(92)51-21-35-89(36-22-51)66-15-11-62(73(74,75)76)69(83-66)68-60-24-30-86(47-56(60)8-13-64(68)95-3)39-27-80-71(91)50-19-33-88(34-20-50)65-14-4-48(42-77)44-82-65/h4-15,40-41,44,49-51H,16-39,45-47H2,1-3H3,(H,79,90)(H,80,91)(H,81,92)
InChIKeyQKCMYKTZQXGBSK-UHFFFAOYSA-N
MW1296.55 g/mol
LogP8.77
Rot. Bonds20

About 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide

1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide (PubChem CID 154946226) has the molecular formula C73H84F3N13O6 and a molecular weight of 1296.55 g/mol. Its IUPAC name is 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide
PubChem CID154946226
Molecular FormulaC73H84F3N13O6
Molecular Weight1296.55 g/mol
Exact Mass1295.66
IUPAC Name1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2c(c1)CCN(CCNC(=O)C1CCN(c3ccc(C#N)c(-c4c(OC)ccc5c4CCN(CCNC(=O)C4CCN(c6ccc(C(F)(F)F)c(-c7c(OC)ccc8c7CCN(CCNC(=O)C7CCN(c9ccc(C#N)cn9)CC7)C8)n6)CC4)C5)c3)CC1)C2
InChIInChI=1S/C73H84F3N13O6/c1-93-58-10-6-54-45-84(28-16-52(54)40-58)37-25-79-70(90)49-17-31-87(32-18-49)57-9-5-53(43-78)61(41-57)67-59-23-29-85(46-55(59)7-12-63(67)94-2)38-26-81-72(92)51-21-35-89(36-22-51)66-15-11-62(73(74,75)76)69(83-66)68-60-24-30-86(47-56(60)8-13-64(68)95-3)39-27-80-71(91)50-19-33-88(34-20-50)65-14-4-48(42-77)44-82-65/h4-15,40-41,44,49-51H,16-39,45-47H2,1-3H3,(H,79,90)(H,80,91)(H,81,92)
InChIKeyQKCMYKTZQXGBSK-UHFFFAOYSA-N
XLogP8.77
TPSA207.79 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.55
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[4-[1-[(3,4-Dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 70909808
N,N-dimethyl-4-propan-2-ylisoquinolin-1-amine;2,4-dimethyl-1-propan-2-ylnaphthalene;2,6-dimethyl-1-propan-2-ylnaphthalene;6-fluoro-2-methyl-1-propan-2-ylisoquinolin-3-one;5-fluoro-2-methyl-1-propan-2-ylnaphthalene;6-fluoro-1-propan-2-yl-2H-isoquinolin-3-one;1-methoxy-3-methyl-4-propan-2-ylisoquinoline;1-methoxy-4-propan-2-ylisoquinoline;2-methoxy-1-propan-2-ylnaphthalene;3-methyl-4-propan-2-ylisoquinoline;tris(2-methyl-1-propan-2-ylnaphthalene);7-methyl-8-propan-2-ylnaphthalene-2-carbonitrile;7-methyl-8-propan-2-ylnaphthalene-2-carboxamide;1-propan-2-ylnaphthalene-2-carbonitrile;1-propan-2-yl-2-(trifluoromethyl)naphthalene;N,N,3-trimethyl-4-propan-2-ylisoquinolin-1-amine
CID 158109496
(E)-1-(4-benzylpiperazin-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[4-(4-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 158260000
N-[5-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-2-pyridinyl]-2-[3-cyano-4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[2-fluoro-5-methyl-4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide;2-[3-cyano-4-(2-methyl-4-pyridinyl)phenyl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide;2-[3-cyano-4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
CID 160027560
2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide;1-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide;4-methoxy-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162044330
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine
CID 163663707
2-[(2S)-4-[4-(2,4-dimethyl-3-pyridinyl)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 166819063
N,N'-bis[2-[(5-methoxy-7-methylpyrido[4,3-c]carbazol-1-yl)amino]ethyl]butanediamide
CID 67823513
2-Methoxy-4-[2-[4-[7-(methylamino)isoquinolin-3-yl]-3-oxopiperazin-1-yl]ethyl]benzonitrile
CID 117612734
1-(4-Acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile
CID 143023339
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-(6-piperazin-1-ylisoquinolin-1-yl)butanamide
CID 146503794
1-(5-cyano-2-pyridinyl)-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide
CID 154946218

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide (CID 154946226) is 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide is COc1ccc2c(c1)CCN(CCNC(=O)C1CCN(c3ccc(C#N)c(-c4c(OC)ccc5c4CCN(CCNC(=O)C4CCN(c6ccc(C(F)(F)F)c(-c7c(OC)ccc8c7CCN(CCNC(=O)C7CCN(c9ccc(C#N)cn9)CC7)C8)n6)CC4)C5)c3)CC1)C2.
What is the InChIKey of 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is QKCMYKTZQXGBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H84F3N13O6/c1-93-58-10-6-54-45-84(28-16-52(54)40-58)37-25-79-70(90)49-17-31-87(32-18-49)57-9-5-53(43-78)61(41-57)67-59-23-29-85(46-55(59)7-12-63(67)94-2)38-26-81-72(92)51-21-35-89(36-22-51)66-15-11-62(73(74,75)76)69(83-66)68-60-24-30-86(47-56(60)8-13-64(68)95-3)39-27-80-71(91)50-19-33-88(34-20-50)65-14-4-48(42-77)44-82-65/h4-15,40-41,44,49-51H,16-39,45-47H2,1-3H3,(H,79,90)(H,80,91)(H,81,92).
What are the key properties of 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide?
1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 1296.55 g/mol, XLogP of 8.77, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-[2-[2-[[1-[6-[2-[2-[[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-5-yl]phenyl]-N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 154946226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).