[4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C49H48F2N6O4 — CID 144882620

IUPAC[4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCN(CCc1cc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2ccncc2)ncc1C)c1ccc(C(=O)N2Cc3ccc(F)cc3C[C@H]2COc2ccc(C)cn2)cc1
InChIInChI=1S/C49H48F2N6O4/c1-4-55(43-12-8-34(9-13-43)48(58)56-28-37-6-10-41(50)21-39(37)23-44(56)30-60-46-14-5-32(2)26-53-46)20-17-36-25-47(54-27-33(36)3)61-31-45-24-40-22-42(51)11-7-38(40)29-57(45)49(59)35-15-18-52-19-16-35/h5-16,18-19,21-22,25-27,44-45H,4,17,20,23-24,28-31H2,1-3H3/t44-,45-/m0/s1
InChIKeyUZNULQGTTGYJRJ-GSVOJQHPSA-N
MW822.96 g/mol
LogP8.13
Rot. Bonds13

About [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 144882620) has the molecular formula C49H48F2N6O4 and a molecular weight of 822.96 g/mol. Its IUPAC name is [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID144882620
Molecular FormulaC49H48F2N6O4
Molecular Weight822.96 g/mol
Exact Mass822.37
IUPAC Name[4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCN(CCc1cc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2ccncc2)ncc1C)c1ccc(C(=O)N2Cc3ccc(F)cc3C[C@H]2COc2ccc(C)cn2)cc1
InChIInChI=1S/C49H48F2N6O4/c1-4-55(43-12-8-34(9-13-43)48(58)56-28-37-6-10-41(50)21-39(37)23-44(56)30-60-46-14-5-32(2)26-53-46)20-17-36-25-47(54-27-33(36)3)61-31-45-24-40-22-42(51)11-7-38(40)29-57(45)49(59)35-15-18-52-19-16-35/h5-16,18-19,21-22,25-27,44-45H,4,17,20,23-24,28-31H2,1-3H3/t44-,45-/m0/s1
InChIKeyUZNULQGTTGYJRJ-GSVOJQHPSA-N
XLogP8.13
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
CID 118726314
7-Fluoro-6-[5-[(6-fluoro-2-pyridinyl)oxymethyl]-4-methyl-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 78320870
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone
CID 118726312
(4,4-Difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 134134612
US11660293, Example 131
CID 166003558
N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-(1-piperidinyl)-N-(4-pyridinylmethyl)benzamide
CID 26354790
2-[6-(4-Fluorophenoxy)-3-pyridinyl]-1-[5-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-2-pyridinyl]ethanone
CID 58073133
(4,4-Difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-pyrazin-2-ylphenyl)methanone
CID 77105394
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone
CID 77107190
(4,4-Difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-6-ylmethanone
CID 77107994
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-phenylpyridin-4-yl)methanone
CID 90285158
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
CID 90298270

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 144882620) is [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCN(CCc1cc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2ccncc2)ncc1C)c1ccc(C(=O)N2Cc3ccc(F)cc3C[C@H]2COc2ccc(C)cn2)cc1.
What is the InChIKey of [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UZNULQGTTGYJRJ-GSVOJQHPSA-N. The full InChI is InChI=1S/C49H48F2N6O4/c1-4-55(43-12-8-34(9-13-43)48(58)56-28-37-6-10-41(50)21-39(37)23-44(56)30-60-46-14-5-32(2)26-53-46)20-17-36-25-47(54-27-33(36)3)61-31-45-24-40-22-42(51)11-7-38(40)29-57(45)49(59)35-15-18-52-19-16-35/h5-16,18-19,21-22,25-27,44-45H,4,17,20,23-24,28-31H2,1-3H3/t44-,45-/m0/s1.
What are the key properties of [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 822.96 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 144882620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).