1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide

C38H33F2N7O2 — CID 123597561

IUPAC1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNC(=O)c1cnc(N)c2cc(-c3cc(F)cc(CN4CCC(NC(=O)c5cnc(N)c6cc(-c7cccc(F)c7)ccc56)CC4)c3)ccc12
InChIInChI=1S/C38H33F2N7O2/c39-26-3-1-2-22(14-26)23-4-7-30-32(16-23)36(42)45-19-34(30)38(49)46-28-8-10-47(11-9-28)20-21-12-25(15-27(40)13-21)24-5-6-29-31(17-24)35(41)44-18-33(29)37(43)48/h1-7,12-19,28H,8-11,20H2,(H2,41,44)(H2,42,45)(H2,43,48)(H,46,49)
InChIKeyVLQJCZQKEOABKL-UHFFFAOYSA-N
MW657.73 g/mol
LogP6.05
Rot. Bonds7

About 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide

1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide (PubChem CID 123597561) has the molecular formula C38H33F2N7O2 and a molecular weight of 657.73 g/mol. Its IUPAC name is 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
PubChem CID123597561
Molecular FormulaC38H33F2N7O2
Molecular Weight657.73 g/mol
Exact Mass657.27
IUPAC Name1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNC(=O)c1cnc(N)c2cc(-c3cc(F)cc(CN4CCC(NC(=O)c5cnc(N)c6cc(-c7cccc(F)c7)ccc56)CC4)c3)ccc12
InChIInChI=1S/C38H33F2N7O2/c39-26-3-1-2-22(14-26)23-4-7-30-32(16-23)36(42)45-19-34(30)38(49)46-28-8-10-47(11-9-28)20-21-12-25(15-27(40)13-21)24-5-6-29-31(17-24)35(41)44-18-33(29)37(43)48/h1-7,12-19,28H,8-11,20H2,(H2,41,44)(H2,42,45)(H2,43,48)(H,46,49)
InChIKeyVLQJCZQKEOABKL-UHFFFAOYSA-N
XLogP6.05
TPSA153.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide (CID 123597561) is 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide is NC(=O)c1cnc(N)c2cc(-c3cc(F)cc(CN4CCC(NC(=O)c5cnc(N)c6cc(-c7cccc(F)c7)ccc56)CC4)c3)ccc12.
What is the InChIKey of 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The InChIKey is VLQJCZQKEOABKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N7O2/c39-26-3-1-2-22(14-26)23-4-7-30-32(16-23)36(42)45-19-34(30)38(49)46-28-8-10-47(11-9-28)20-21-12-25(15-27(40)13-21)24-5-6-29-31(17-24)35(41)44-18-33(29)37(43)48/h1-7,12-19,28H,8-11,20H2,(H2,41,44)(H2,42,45)(H2,43,48)(H,46,49).
What are the key properties of 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide has a molecular weight of 657.73 g/mol, XLogP of 6.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-[[3-(1-amino-4-carbamoylisoquinolin-7-yl)-5-fluorophenyl]methyl]piperidin-4-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 123597561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).