WVAICTHXDZLGQU-UHFFFAOYSA-N

Name: WVAICTHXDZLGQU-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₂H₃₅N₃O₄ — CID 50943618

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACbenzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1

InChIInChI=1S/C32H35N3O4/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34)

InChIKeyWVAICTHXDZLGQU-UHFFFAOYSA-N

MW525.65 g/mol

LogP5.04

Rot. Bonds11

About WVAICTHXDZLGQU-UHFFFAOYSA-N

WVAICTHXDZLGQU-UHFFFAOYSA-N (PubChem CID 50943618) has the molecular formula C₃₂H₃₅N₃O₄ and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Name	WVAICTHXDZLGQU-UHFFFAOYSA-N
PubChem CID	50943618
Molecular Formula	C₃₂H₃₅N₃O₄
Molecular Weight	525.65 g/mol
Exact Mass	525.26
IUPAC Name	benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILES	CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChI	InChI=1S/C32H35N3O4/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34)
InChIKey	WVAICTHXDZLGQU-UHFFFAOYSA-N
XLogP	5.04
TPSA	105.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of WVAICTHXDZLGQU-UHFFFAOYSA-N?

The IUPAC name of WVAICTHXDZLGQU-UHFFFAOYSA-N (CID 50943618) is benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

What is the SMILES notation for WVAICTHXDZLGQU-UHFFFAOYSA-N?

The canonical SMILES for WVAICTHXDZLGQU-UHFFFAOYSA-N is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.

What is the InChIKey of WVAICTHXDZLGQU-UHFFFAOYSA-N?

The InChIKey is WVAICTHXDZLGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34).

What are the key properties of WVAICTHXDZLGQU-UHFFFAOYSA-N?

WVAICTHXDZLGQU-UHFFFAOYSA-N has a molecular weight of 525.65 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for WVAICTHXDZLGQU-UHFFFAOYSA-N is sourced from PubChem (CID 50943618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 50943618 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.