N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide

C33H38F2N4O2 — CID 21086431

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide
SMILESCCCN(C)c1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C33H38F2N4O2/c1-4-13-39(3)32-29-18-26(10-9-25(29)11-12-37-32)33(41)38-30(17-24-15-27(34)19-28(35)16-24)31(40)21-36-20-23-8-6-7-22(5-2)14-23/h6-12,14-16,18-19,30-31,36,40H,4-5,13,17,20-21H2,1-3H3,(H,38,41)
InChIKeyNMDWXGZQUYMDBY-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.41
Rot. Bonds13

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide (PubChem CID 21086431) has the molecular formula C33H38F2N4O2 and a molecular weight of 560.69 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide
PubChem CID21086431
Molecular FormulaC33H38F2N4O2
Molecular Weight560.69 g/mol
Exact Mass560.30
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide
SMILESCCCN(C)c1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C33H38F2N4O2/c1-4-13-39(3)32-29-18-26(10-9-25(29)11-12-37-32)33(41)38-30(17-24-15-27(34)19-28(35)16-24)31(40)21-36-20-23-8-6-7-22(5-2)14-23/h6-12,14-16,18-19,30-31,36,40H,4-5,13,17,20-21H2,1-3H3,(H,38,41)
InChIKeyNMDWXGZQUYMDBY-UHFFFAOYSA-N
XLogP5.41
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(2-pyridylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-(2-pyridyl)benzamide
CID 467724
Tetrahydropyrimidinone deriv. 73
CID 5327549
Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-(3-methyl-2-pyridinyl)-
CID 464302
Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-(4-methyl-2-pyridinyl)-
CID 464303
Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-(5-methyl-2-pyridinyl)-
CID 464304
Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-(5-(trifluoromethyl)-2-pyridinyl)-
CID 464311
3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-[1,3]diazepan-1-ylmethyl]-N-(5-methyl-pyridin-2-yl)-benzamide
CID 467734
3-[(4R,5S,6S,7R)-3-(3-Amino-phenyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-[1,3]diazepan-1-ylmethyl]-N-(5-methyl-pyridin-2-yl)-benzamide
CID 44320758
(2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 46224858
N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifluoromethyl)benzylamino)butan-2-yl)-3-(N-(pyridin-2-yl)methylsulfonamido)benzamide
CID 9986236
N-(4-fluorobenzyl)-N-(2-(isopropylamino)pyridin-4-yl)-2-naphthamide
CID 11269935
2-[(2-Ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24872070

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide (CID 21086431) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide is CCCN(C)c1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc12.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide?
The InChIKey is NMDWXGZQUYMDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O2/c1-4-13-39(3)32-29-18-26(10-9-25(29)11-12-37-32)33(41)38-30(17-24-15-27(34)19-28(35)16-24)31(40)21-36-20-23-8-6-7-22(5-2)14-23/h6-12,14-16,18-19,30-31,36,40H,4-5,13,17,20-21H2,1-3H3,(H,38,41).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide has a molecular weight of 560.69 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide is sourced from PubChem (CID 21086431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).