8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide

C48H45Cl2F2N9O3 — CID 123885950

IUPAC8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2cnc(N/C(CC(N)Cc3cc(C(=O)NC(CO)c4ccc(Cl)c(F)c4)cc4cc(Nc5ccnc(C)c5)ncc34)=N\C)cc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C48H45Cl2F2N9O3/c1-4-42(27-7-9-38(49)40(51)18-27)59-47(63)29-5-6-30-23-56-46(20-31(30)14-29)61-44(54-3)22-35(53)17-32-15-34(48(64)60-43(25-62)28-8-10-39(50)41(52)19-28)16-33-21-45(57-24-37(32)33)58-36-11-12-55-26(2)13-36/h5-16,18-21,23-24,35,42-43,62H,4,17,22,25,53H2,1-3H3,(H,59,63)(H,60,64)(H,54,56,61)(H,55,57,58)
InChIKeyYJWXNPXDBDZJJI-UHFFFAOYSA-N
MW904.85 g/mol
LogP9.56
Rot. Bonds15

About 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide

8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide (PubChem CID 123885950) has the molecular formula C48H45Cl2F2N9O3 and a molecular weight of 904.85 g/mol. Its IUPAC name is 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
PubChem CID123885950
Molecular FormulaC48H45Cl2F2N9O3
Molecular Weight904.85 g/mol
Exact Mass903.30
IUPAC Name8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2cnc(N/C(CC(N)Cc3cc(C(=O)NC(CO)c4ccc(Cl)c(F)c4)cc4cc(Nc5ccnc(C)c5)ncc34)=N\C)cc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C48H45Cl2F2N9O3/c1-4-42(27-7-9-38(49)40(51)18-27)59-47(63)29-5-6-30-23-56-46(20-31(30)14-29)61-44(54-3)22-35(53)17-32-15-34(48(64)60-43(25-62)28-8-10-39(50)41(52)19-28)16-33-21-45(57-24-37(32)33)58-36-11-12-55-26(2)13-36/h5-16,18-21,23-24,35,42-43,62H,4,17,22,25,53H2,1-3H3,(H,59,63)(H,60,64)(H,54,56,61)(H,55,57,58)
InChIKeyYJWXNPXDBDZJJI-UHFFFAOYSA-N
XLogP9.56
TPSA179.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.85
LogP ≤ 59.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 73336033
3-(Tetrahydro-pyran-4-ylamino)-isoquinoline-6-carboxylic acid [(S)-1-(4-chloro-3-fluoro-phenyl)-2-hydroxy-ethyl]-amide
CID 73335357
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 172463543
1-[butyl(methyl)amino]-N-{(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}isoquinoline-7-carboxamide
CID 21085179
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
CID 21086409
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide
CID 21086431
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide
CID 21086445
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
CID 57451546
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(propylamino)isoquinoline-7-carboxamide
CID 57451562
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-[methyl(propyl)amino]isoquinoline-7-carboxamide
CID 57451566
1-[butyl(methyl)amino]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 57451569
N-{(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}-1-(dipropylamino)isoquinoline-7-carboxamide
CID 57508091

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
The IUPAC name of 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide (CID 123885950) is 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide.
What is the SMILES notation for 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
The canonical SMILES for 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide is CCC(NC(=O)c1ccc2cnc(N/C(CC(N)Cc3cc(C(=O)NC(CO)c4ccc(Cl)c(F)c4)cc4cc(Nc5ccnc(C)c5)ncc34)=N\C)cc2c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
The InChIKey is YJWXNPXDBDZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45Cl2F2N9O3/c1-4-42(27-7-9-38(49)40(51)18-27)59-47(63)29-5-6-30-23-56-46(20-31(30)14-29)61-44(54-3)22-35(53)17-32-15-34(48(64)60-43(25-62)28-8-10-39(50)41(52)19-28)16-33-21-45(57-24-37(32)33)58-36-11-12-55-26(2)13-36/h5-16,18-21,23-24,35,42-43,62H,4,17,22,25,53H2,1-3H3,(H,59,63)(H,60,64)(H,54,56,61)(H,55,57,58).
What are the key properties of 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide has a molecular weight of 904.85 g/mol, XLogP of 9.56, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-4-[[6-[1-(4-chloro-3-fluorophenyl)propylcarbamoyl]isoquinolin-3-yl]amino]-4-methyliminobutyl]-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide is sourced from PubChem (CID 123885950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).