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

C31H27ClN8O4 — CID 66698325

IUPACmethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2CO)cc1
InChIInChI=1S/C31H27ClN8O4/c1-44-31(43)34-24-11-7-21(8-12-24)25-17-27(36-37-28(25)18-41)26(15-20-5-3-2-4-6-20)35-30(42)14-9-22-16-23(32)10-13-29(22)40-19-33-38-39-40/h2-14,16-17,19,26,41H,15,18H2,1H3,(H,34,43)(H,35,42)
InChIKeyUHAYZPSBJHFKGQ-UHFFFAOYSA-N
MW611.06 g/mol
LogP4.56
Rot. Bonds10

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

methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate (PubChem CID 66698325) has the molecular formula C31H27ClN8O4 and a molecular weight of 611.06 g/mol. Its IUPAC name is methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate
PubChem CID66698325
Molecular FormulaC31H27ClN8O4
Molecular Weight611.06 g/mol
Exact Mass610.18
IUPAC Namemethyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2CO)cc1
InChIInChI=1S/C31H27ClN8O4/c1-44-31(43)34-24-11-7-21(8-12-24)25-17-27(36-37-28(25)18-41)26(15-20-5-3-2-4-6-20)35-30(42)14-9-22-16-23(32)10-13-29(22)40-19-33-38-39-40/h2-14,16-17,19,26,41H,15,18H2,1H3,(H,34,43)(H,35,42)
InChIKeyUHAYZPSBJHFKGQ-UHFFFAOYSA-N
XLogP4.56
TPSA157.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.06
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate (CID 66698325) is methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2CO)cc1.
What is the InChIKey of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate?
The InChIKey is UHAYZPSBJHFKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN8O4/c1-44-31(43)34-24-11-7-21(8-12-24)25-17-27(36-37-28(25)18-41)26(15-20-5-3-2-4-6-20)35-30(42)14-9-22-16-23(32)10-13-29(22)40-19-33-38-39-40/h2-14,16-17,19,26,41H,15,18H2,1H3,(H,34,43)(H,35,42).
What are the key properties of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate?
methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate has a molecular weight of 611.06 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 66698325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).