methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate

C32H29ClN8O5 — CID 66698315

IUPACmethyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(O)CO)cc1
InChIInChI=1S/C32H29ClN8O5/c1-46-32(45)35-24-11-7-21(8-12-24)25-17-27(37-38-31(25)29(43)18-42)26(15-20-5-3-2-4-6-20)36-30(44)14-9-22-16-23(33)10-13-28(22)41-19-34-39-40-41/h2-14,16-17,19,26,29,42-43H,15,18H2,1H3,(H,35,45)(H,36,44)/b14-9+
InChIKeyISTIWKCGNQPFIH-NTEUORMPSA-N
MW641.09 g/mol
LogP4.09
Rot. Bonds11

About methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate

methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate (PubChem CID 66698315) has the molecular formula C32H29ClN8O5 and a molecular weight of 641.09 g/mol. Its IUPAC name is methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate
PubChem CID66698315
Molecular FormulaC32H29ClN8O5
Molecular Weight641.09 g/mol
Exact Mass640.19
IUPAC Namemethyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(O)CO)cc1
InChIInChI=1S/C32H29ClN8O5/c1-46-32(45)35-24-11-7-21(8-12-24)25-17-27(37-38-31(25)29(43)18-42)26(15-20-5-3-2-4-6-20)36-30(44)14-9-22-16-23(33)10-13-28(22)41-19-34-39-40-41/h2-14,16-17,19,26,29,42-43H,15,18H2,1H3,(H,35,45)(H,36,44)/b14-9+
InChIKeyISTIWKCGNQPFIH-NTEUORMPSA-N
XLogP4.09
TPSA177.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.09
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate (CID 66698315) is methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(O)CO)cc1.
What is the InChIKey of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate?
The InChIKey is ISTIWKCGNQPFIH-NTEUORMPSA-N. The full InChI is InChI=1S/C32H29ClN8O5/c1-46-32(45)35-24-11-7-21(8-12-24)25-17-27(37-38-31(25)29(43)18-42)26(15-20-5-3-2-4-6-20)36-30(44)14-9-22-16-23(33)10-13-28(22)41-19-34-39-40-41/h2-14,16-17,19,26,29,42-43H,15,18H2,1H3,(H,35,45)(H,36,44)/b14-9+.
What are the key properties of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate?
methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate has a molecular weight of 641.09 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 66698315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).