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

C35H42F2N4O2 — CID 57451546

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
SMILESCCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C35H42F2N4O2/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43)/t32-,33-/m0/s1
InChIKeyVMJTVSCBPBUCGZ-LQJZCPKCSA-N
MW588.74 g/mol
LogP6.19
Rot. Bonds15

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide (PubChem CID 57451546) has the molecular formula C35H42F2N4O2 and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
PubChem CID57451546
Molecular FormulaC35H42F2N4O2
Molecular Weight588.74 g/mol
Exact Mass588.33
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
SMILESCCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C35H42F2N4O2/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43)/t32-,33-/m0/s1
InChIKeyVMJTVSCBPBUCGZ-LQJZCPKCSA-N
XLogP6.19
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide (CID 57451546) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide is CCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc12.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide?
The InChIKey is VMJTVSCBPBUCGZ-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H42F2N4O2/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43)/t32-,33-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide has a molecular weight of 588.74 g/mol, XLogP of 6.19, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide is sourced from PubChem (CID 57451546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).