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

C35H42F2N4O2 — CID 21086409

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
SMILESCCCN(CCC)c1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(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)
InChIKeyVMJTVSCBPBUCGZ-UHFFFAOYSA-N
MW588.74 g/mol
LogP6.19
Rot. Bonds15

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide (PubChem CID 21086409) has the molecular formula C35H42F2N4O2 and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
PubChem CID21086409
Molecular FormulaC35H42F2N4O2
Molecular Weight588.74 g/mol
Exact Mass588.33
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
SMILESCCCN(CCC)c1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(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)
InChIKeyVMJTVSCBPBUCGZ-UHFFFAOYSA-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

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 21086562
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
CID 21085290
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide (CID 21086409) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide is CCCN(CCC)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-(dipropylamino)isoquinoline-7-carboxamide?
The InChIKey is VMJTVSCBPBUCGZ-UHFFFAOYSA-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).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide?
N-[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-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide is sourced from PubChem (CID 21086409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).