N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide

C28H27N3O2 — CID 90907164

IUPACN-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide
SMILESO=C(CNC(CCNC(=O)c1cc2ccccc2cn1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O2/c32-27(22-11-5-2-6-12-22)20-30-25(17-21-9-3-1-4-10-21)15-16-29-28(33)26-18-23-13-7-8-14-24(23)19-31-26/h1-14,18-19,25,30H,15-17,20H2,(H,29,33)
InChIKeyOGZPWZWUQFMCDT-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.44
Rot. Bonds10

About N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide

N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide (PubChem CID 90907164) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide
PubChem CID90907164
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC NameN-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide
SMILESO=C(CNC(CCNC(=O)c1cc2ccccc2cn1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N3O2/c32-27(22-11-5-2-6-12-22)20-30-25(17-21-9-3-1-4-10-21)15-16-29-28(33)26-18-23-13-7-8-14-24(23)19-31-26/h1-14,18-19,25,30H,15-17,20H2,(H,29,33)
InChIKeyOGZPWZWUQFMCDT-UHFFFAOYSA-N
XLogP4.44
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide (CID 90907164) is N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide is O=C(CNC(CCNC(=O)c1cc2ccccc2cn1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide?
The InChIKey is OGZPWZWUQFMCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-27(22-11-5-2-6-12-22)20-30-25(17-21-9-3-1-4-10-21)15-16-29-28(33)26-18-23-13-7-8-14-24(23)19-31-26/h1-14,18-19,25,30H,15-17,20H2,(H,29,33).
What are the key properties of N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide?
N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 90907164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).