[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate

C29H27Cl2N9O5 — CID 87526925

About [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate

[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate (PubChem CID 87526925) has the molecular formula C29H27Cl2N9O5 and a molecular weight of 652.50 g/mol. Its IUPAC name is [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate
• PubChem CID: 87526925
• Molecular Formula: C29H27Cl2N9O5
• Molecular Weight: 652.50 g/mol
• Exact Mass: 651.15
• IUPAC Name: [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate
• SMILES: CNC(=O)Oc1ccc(-c2cc(C(CC(=O)N3CCC(O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
• InChI: InChI=1S/C29H27Cl2N9O5/c1-32-29(44)45-21-6-2-17(3-7-21)23-13-22(28(31)36-35-23)24(14-27(43)39-11-10-20(41)15-39)34-26(42)9-4-18-12-19(30)5-8-25(18)40-16-33-37-38-40/h2-9,12-13,16,20,24,41H,10-11,14-15H2,1H3,(H,32,44)(H,34,42)/b9-4+
• InChIKey: AMGBVJSIWTZFTD-RUDMXATFSA-N
• XLogP: 3.00
• 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	3.00
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 [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate?

The IUPAC name of [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate (CID 87526925) is [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate.

What is the SMILES notation for [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate?

The canonical SMILES for [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(-c2cc(C(CC(=O)N3CCC(O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1.

What is the InChIKey of [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate?

The InChIKey is AMGBVJSIWTZFTD-RUDMXATFSA-N. The full InChI is InChI=1S/C29H27Cl2N9O5/c1-32-29(44)45-21-6-2-17(3-7-21)23-13-22(28(31)36-35-23)24(14-27(43)39-11-10-20(41)15-39)34-26(42)9-4-18-12-19(30)5-8-25(18)40-16-33-37-38-40/h2-9,12-13,16,20,24,41H,10-11,14-15H2,1H3,(H,32,44)(H,34,42)/b9-4+.

What are the key properties of [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate?

[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate has a molecular weight of 652.50 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]pyridazin-3-yl]phenyl] N-methylcarbamate is sourced from PubChem (CID 87526925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).