ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate

C33H31ClN8O4 — CID 77404435

IUPACethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2OCC)cc1
InChIInChI=1S/C33H31ClN8O4/c1-3-45-32-27(23-10-14-26(15-11-23)36-33(44)46-4-2)20-29(38-39-32)28(18-22-8-6-5-7-9-22)37-31(43)17-12-24-19-25(34)13-16-30(24)42-21-35-40-41-42/h5-17,19-21,28H,3-4,18H2,1-2H3,(H,36,44)(H,37,43)
InChIKeyPYHXYKWIPKEWNT-UHFFFAOYSA-N
MW639.12 g/mol
LogP5.85
Rot. Bonds12

About ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate

ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate (PubChem CID 77404435) has the molecular formula C33H31ClN8O4 and a molecular weight of 639.12 g/mol. Its IUPAC name is ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate
PubChem CID77404435
Molecular FormulaC33H31ClN8O4
Molecular Weight639.12 g/mol
Exact Mass638.22
IUPAC Nameethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2OCC)cc1
InChIInChI=1S/C33H31ClN8O4/c1-3-45-32-27(23-10-14-26(15-11-23)36-33(44)46-4-2)20-29(38-39-32)28(18-22-8-6-5-7-9-22)37-31(43)17-12-24-19-25(34)13-16-30(24)42-21-35-40-41-42/h5-17,19-21,28H,3-4,18H2,1-2H3,(H,36,44)(H,37,43)
InChIKeyPYHXYKWIPKEWNT-UHFFFAOYSA-N
XLogP5.85
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.12
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate (CID 77404435) is ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2OCC)cc1.
What is the InChIKey of ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate?
The InChIKey is PYHXYKWIPKEWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN8O4/c1-3-45-32-27(23-10-14-26(15-11-23)36-33(44)46-4-2)20-29(38-39-32)28(18-22-8-6-5-7-9-22)37-31(43)17-12-24-19-25(34)13-16-30(24)42-21-35-40-41-42/h5-17,19-21,28H,3-4,18H2,1-2H3,(H,36,44)(H,37,43).
What are the key properties of ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate?
ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate has a molecular weight of 639.12 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 77404435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).