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

C34H40F2N4O2 — CID 21085179

IUPAC1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
SMILESCCCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C34H40F2N4O2/c1-4-6-14-40(3)33-30-19-27(11-10-26(30)12-13-38-33)34(42)39-31(18-25-16-28(35)20-29(36)17-25)32(41)22-37-21-24-9-7-8-23(5-2)15-24/h7-13,15-17,19-20,31-32,37,41H,4-6,14,18,21-22H2,1-3H3,(H,39,42)/t31-,32+/m0/s1
InChIKeyQVYRFNQMIXKWRT-AJQTZOPKSA-N
MW574.72 g/mol
LogP5.80
Rot. Bonds14

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

1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide (PubChem CID 21085179) has the molecular formula C34H40F2N4O2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
PubChem CID21085179
Molecular FormulaC34H40F2N4O2
Molecular Weight574.72 g/mol
Exact Mass574.31
IUPAC Name1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
SMILESCCCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C34H40F2N4O2/c1-4-6-14-40(3)33-30-19-27(11-10-26(30)12-13-38-33)34(42)39-31(18-25-16-28(35)20-29(36)17-25)32(41)22-37-21-24-9-7-8-23(5-2)15-24/h7-13,15-17,19-20,31-32,37,41H,4-6,14,18,21-22H2,1-3H3,(H,39,42)/t31-,32+/m0/s1
InChIKeyQVYRFNQMIXKWRT-AJQTZOPKSA-N
XLogP5.80
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide?
The IUPAC name of 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide (CID 21085179) is 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide?
The canonical SMILES for 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide is CCCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.
What is the InChIKey of 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide?
The InChIKey is QVYRFNQMIXKWRT-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H40F2N4O2/c1-4-6-14-40(3)33-30-19-27(11-10-26(30)12-13-38-33)34(42)39-31(18-25-16-28(35)20-29(36)17-25)32(41)22-37-21-24-9-7-8-23(5-2)15-24/h7-13,15-17,19-20,31-32,37,41H,4-6,14,18,21-22H2,1-3H3,(H,39,42)/t31-,32+/m0/s1.
What are the key properties of 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide?
1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide has a molecular weight of 574.72 g/mol, XLogP of 5.80, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 21085179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).