methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate

C29H27Cl2N9O5 — CID 173009985

About methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate

methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 173009985) has the molecular formula C29H27Cl2N9O5 and a molecular weight of 652.50 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate
• PubChem CID: 173009985
• Molecular Formula: C29H27Cl2N9O5
• Molecular Weight: 652.50 g/mol
• Exact Mass: 651.15
• IUPAC Name: methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(C(CC(=O)N3CCC(O)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C29H27Cl2N9O5/c1-45-29(44)33-20-6-2-17(3-7-20)22-13-24(35-36-28(22)31)23(14-27(43)39-11-10-21(41)15-39)34-26(42)9-4-18-12-19(30)5-8-25(18)40-16-32-37-38-40/h2-9,12-13,16,21,23,41H,10-11,14-15H2,1H3,(H,33,44)(H,34,42)
• InChIKey: OGOVWUWHZHXSFN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.50
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate (CID 173009985) is methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(CC(=O)N3CCC(O)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

What is the InChIKey of methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate?

The InChIKey is OGOVWUWHZHXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N9O5/c1-45-29(44)33-20-6-2-17(3-7-20)22-13-24(35-36-28(22)31)23(14-27(43)39-11-10-21(41)15-39)34-26(42)9-4-18-12-19(30)5-8-25(18)40-16-32-37-38-40/h2-9,12-13,16,21,23,41H,10-11,14-15H2,1H3,(H,33,44)(H,34,42).

What are the key properties of methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate?

methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 652.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 173009985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).