methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate

C30H25Cl2N9O3 — CID 123806613

About methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate

methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate (PubChem CID 123806613) has the molecular formula C30H25Cl2N9O3 and a molecular weight of 630.50 g/mol. Its IUPAC name is methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
• PubChem CID: 123806613
• Molecular Formula: C30H25Cl2N9O3
• Molecular Weight: 630.50 g/mol
• Exact Mass: 629.15
• IUPAC Name: methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(N)cc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C30H25Cl2N9O3/c1-44-30(43)35-23-10-4-19(5-11-23)24-16-26(37-38-29(24)32)25(14-18-2-8-22(33)9-3-18)36-28(42)13-6-20-15-21(31)7-12-27(20)41-17-34-39-40-41/h2-13,15-17,25H,14,33H2,1H3,(H,35,43)(H,36,42)/t25-/m0/s1
• InChIKey: OBZIGKIIBVGMNP-VWLOTQADSA-N
• XLogP: 5.30
• TPSA: 162.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate (CID 123806613) is methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(N)cc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

What is the InChIKey of methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?

The InChIKey is OBZIGKIIBVGMNP-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25Cl2N9O3/c1-44-30(43)35-23-10-4-19(5-11-23)24-16-26(37-38-29(24)32)25(14-18-2-8-22(33)9-3-18)36-28(42)13-6-20-15-21(31)7-12-27(20)41-17-34-39-40-41/h2-13,15-17,25H,14,33H2,1H3,(H,35,43)(H,36,42)/t25-/m0/s1.

What are the key properties of methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?

methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate has a molecular weight of 630.50 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 123806613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).