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

C31H31Cl2N9O4 — CID 123447236

About methyl N-[4-[6-[(1S)-2-(1-acetylpiperidin-3-yl)-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-(1-acetylpiperidin-3-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate (PubChem CID 123447236) has the molecular formula C31H31Cl2N9O4 and a molecular weight of 664.55 g/mol. Its IUPAC name is methyl N-[4-[6-[(1S)-2-(1-acetylpiperidin-3-yl)-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-(1-acetylpiperidin-3-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
• PubChem CID: 123447236
• Molecular Formula: C31H31Cl2N9O4
• Molecular Weight: 664.55 g/mol
• Exact Mass: 663.19
• IUPAC Name: methyl N-[4-[6-[(1S)-2-(1-acetylpiperidin-3-yl)-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](CC3CCCN(C(C)=O)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/t20?,26-/m0/s1
• InChIKey: QCCGVMDYTWPPFU-GHZUAHJPSA-N
• XLogP: 5.12
• TPSA: 157.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[(1S)-2-(1-acetylpiperidin-3-yl)-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-(1-acetylpiperidin-3-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate (CID 123447236) is methyl N-[4-[6-[(1S)-2-(1-acetylpiperidin-3-yl)-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-(1-acetylpiperidin-3-yl)-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-(1-acetylpiperidin-3-yl)-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](CC3CCCN(C(C)=O)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

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

The InChIKey is QCCGVMDYTWPPFU-GHZUAHJPSA-N. The full InChI is InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/t20?,26-/m0/s1.

What are the key properties of methyl N-[4-[6-[(1S)-2-(1-acetylpiperidin-3-yl)-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-(1-acetylpiperidin-3-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate has a molecular weight of 664.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[6-[(1S)-2-(1-acetylpiperidin-3-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 123447236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).