N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide

C39H38FN3O4 — CID 25027346

IUPACN-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide
SMILESCOc1cccc(C2(O)CCN(Cc3c(C(=O)NC(c4cccc(F)c4)C4CC4)c4ccccc4c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C39H38FN3O4/c1-47-31-14-8-10-28(24-31)39(46)19-21-42(22-20-39)25-34-35(37(44)41-36(26-17-18-26)27-9-7-11-29(40)23-27)32-15-5-6-16-33(32)38(45)43(34)30-12-3-2-4-13-30/h2-16,23-24,26,36,46H,17-22,25H2,1H3,(H,41,44)
InChIKeyKBUWEOWITJFXLJ-UHFFFAOYSA-N
MW631.75 g/mol
LogP6.50
Rot. Bonds9

About N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide

N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide (PubChem CID 25027346) has the molecular formula C39H38FN3O4 and a molecular weight of 631.75 g/mol. Its IUPAC name is N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide
PubChem CID25027346
Molecular FormulaC39H38FN3O4
Molecular Weight631.75 g/mol
Exact Mass631.28
IUPAC NameN-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide
SMILESCOc1cccc(C2(O)CCN(Cc3c(C(=O)NC(c4cccc(F)c4)C4CC4)c4ccccc4c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C39H38FN3O4/c1-47-31-14-8-10-28(24-31)39(46)19-21-42(22-20-39)25-34-35(37(44)41-36(26-17-18-26)27-9-7-11-29(40)23-27)32-15-5-6-16-33(32)38(45)43(34)30-12-3-2-4-13-30/h2-16,23-24,26,36,46H,17-22,25H2,1H3,(H,41,44)
InChIKeyKBUWEOWITJFXLJ-UHFFFAOYSA-N
XLogP6.50
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide?
The IUPAC name of N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide (CID 25027346) is N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide is COc1cccc(C2(O)CCN(Cc3c(C(=O)NC(c4cccc(F)c4)C4CC4)c4ccccc4c(=O)n3-c3ccccc3)CC2)c1.
What is the InChIKey of N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide?
The InChIKey is KBUWEOWITJFXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN3O4/c1-47-31-14-8-10-28(24-31)39(46)19-21-42(22-20-39)25-34-35(37(44)41-36(26-17-18-26)27-9-7-11-29(40)23-27)32-15-5-6-16-33(32)38(45)43(34)30-12-3-2-4-13-30/h2-16,23-24,26,36,46H,17-22,25H2,1H3,(H,41,44).
What are the key properties of N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide?
N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide has a molecular weight of 631.75 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(3-fluorophenyl)methyl]-3-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxamide is sourced from PubChem (CID 25027346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).