N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide

C60H65FN8O5 — CID 169157101

IUPACN-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide
SMILESCc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCCCC3)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3F)CC4)n3ccccc23)c2ccccc2)cc(N)n1C
InChIInChI=1S/C60H65FN8O5/c1-41-55(37-57(62)63(41)2)69(47-15-5-3-6-16-47)60(72)52-36-56(67-23-12-9-17-54(52)67)50-32-43-20-24-66(58(70)34-44-18-19-49(35-53(44)61)74-30-27-64-25-28-73-29-26-64)38-46(43)33-51(50)59(71)68-39-45-14-8-7-13-42(45)31-48(68)40-65-21-10-4-11-22-65/h3,5-9,12-19,23,32-33,35-37,48H,4,10-11,20-22,24-31,34,38-40,62H2,1-2H3
InChIKeyVTJAQAQFFJQCMJ-UHFFFAOYSA-N
MW997.23 g/mol
LogP8.84
Rot. Bonds13

About N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide

N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide (PubChem CID 169157101) has the molecular formula C60H65FN8O5 and a molecular weight of 997.23 g/mol. Its IUPAC name is N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide
PubChem CID169157101
Molecular FormulaC60H65FN8O5
Molecular Weight997.23 g/mol
Exact Mass996.51
IUPAC NameN-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide
SMILESCc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCCCC3)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3F)CC4)n3ccccc23)c2ccccc2)cc(N)n1C
InChIInChI=1S/C60H65FN8O5/c1-41-55(37-57(62)63(41)2)69(47-15-5-3-6-16-47)60(72)52-36-56(67-23-12-9-17-54(52)67)50-32-43-20-24-66(58(70)34-44-18-19-49(35-53(44)61)74-30-27-64-25-28-73-29-26-64)38-46(43)33-51(50)59(71)68-39-45-14-8-7-13-42(45)31-48(68)40-65-21-10-4-11-22-65/h3,5-9,12-19,23,32-33,35-37,48H,4,10-11,20-22,24-31,34,38-40,62H2,1-2H3
InChIKeyVTJAQAQFFJQCMJ-UHFFFAOYSA-N
XLogP8.84
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.23
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide with MolForge

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Related Compounds

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US9809574, Example 143
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US9809574, Example 166
CID 121453804
US10994015, Example 286
CID 135157032
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyrazine-2-carboxamide
CID 68485095
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]-1,7-naphthyridin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 68486006
3-[3-[2-[4-[[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]methoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 71147569
6-[[4-[4-[[4-[[5-Anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 91053333
5-[4-fluoro-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
CID 117830826
5-(5-Fluoro-4-methoxy-2-{[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-1,2-dimethyl-N-(1-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-phenyl-1H-pyrrole-3-carboxamide
CID 117830994
6-fluoro-N-[4-[6-methyl-2,4-dioxo-1-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 143720328

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide?
The IUPAC name of N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide (CID 169157101) is N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide.
What is the SMILES notation for N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide?
The canonical SMILES for N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide is Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCCCC3)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3F)CC4)n3ccccc23)c2ccccc2)cc(N)n1C.
What is the InChIKey of N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide?
The InChIKey is VTJAQAQFFJQCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65FN8O5/c1-41-55(37-57(62)63(41)2)69(47-15-5-3-6-16-47)60(72)52-36-56(67-23-12-9-17-54(52)67)50-32-43-20-24-66(58(70)34-44-18-19-49(35-53(44)61)74-30-27-64-25-28-73-29-26-64)38-46(43)33-51(50)59(71)68-39-45-14-8-7-13-42(45)31-48(68)40-65-21-10-4-11-22-65/h3,5-9,12-19,23,32-33,35-37,48H,4,10-11,20-22,24-31,34,38-40,62H2,1-2H3.
What are the key properties of N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide?
N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide has a molecular weight of 997.23 g/mol, XLogP of 8.84, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1,2-dimethylpyrrol-3-yl)-3-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylindolizine-1-carboxamide is sourced from PubChem (CID 169157101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).