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

C32H36F2N4O2 — CID 21086445

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide
SMILESCCCNc1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C32H36F2N4O2/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40)
InChIKeyACEGFDHCWKUGPJ-UHFFFAOYSA-N
MW546.66 g/mol
LogP5.39
Rot. Bonds13

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide (PubChem CID 21086445) has the molecular formula C32H36F2N4O2 and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide
PubChem CID21086445
Molecular FormulaC32H36F2N4O2
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide
SMILESCCCNc1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C32H36F2N4O2/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40)
InChIKeyACEGFDHCWKUGPJ-UHFFFAOYSA-N
XLogP5.39
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.39
H-Bond Donors ≤ 54
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
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
1-amino-7-(3-fluorophenyl)-N-(3-hydroxycyclobutyl)isoquinoline-4-carboxamide
CID 71679949
US10947234, Example 6
CID 155298888
US10947234, Example 5
CID 155298889
US10947234, Example 12
CID 155298921

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide (CID 21086445) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide is CCCNc1nccc2ccc(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-(propylamino)isoquinoline-7-carboxamide?
The InChIKey is ACEGFDHCWKUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O2/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 5.39, 13 rotatable bonds, 4 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-(propylamino)isoquinoline-7-carboxamide is sourced from PubChem (CID 21086445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).