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

C30H25ClN8O3 — CID 70252985

IUPACmethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C30H25ClN8O3/c1-42-30(41)34-25-11-7-21(8-12-25)23-17-27(36-32-18-23)26(15-20-5-3-2-4-6-20)35-29(40)14-9-22-16-24(31)10-13-28(22)39-19-33-37-38-39/h2-14,16-19,26H,15H2,1H3,(H,34,41)(H,35,40)/b14-9+/t26-/m0/s1
InChIKeyVQGKRPKUGUYGOV-BULTVDLSSA-N
MW581.04 g/mol
LogP5.06
Rot. Bonds9

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

methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 70252985) has the molecular formula C30H25ClN8O3 and a molecular weight of 581.04 g/mol. Its IUPAC name is methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
PubChem CID70252985
Molecular FormulaC30H25ClN8O3
Molecular Weight581.04 g/mol
Exact Mass580.17
IUPAC Namemethyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C30H25ClN8O3/c1-42-30(41)34-25-11-7-21(8-12-25)23-17-27(36-32-18-23)26(15-20-5-3-2-4-6-20)35-29(40)14-9-22-16-24(31)10-13-28(22)39-19-33-37-38-39/h2-14,16-19,26H,15H2,1H3,(H,34,41)(H,35,40)/b14-9+/t26-/m0/s1
InChIKeyVQGKRPKUGUYGOV-BULTVDLSSA-N
XLogP5.06
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate (CID 70252985) is methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1.
What is the InChIKey of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
The InChIKey is VQGKRPKUGUYGOV-BULTVDLSSA-N. The full InChI is InChI=1S/C30H25ClN8O3/c1-42-30(41)34-25-11-7-21(8-12-25)23-17-27(36-32-18-23)26(15-20-5-3-2-4-6-20)35-29(40)14-9-22-16-24(31)10-13-28(22)39-19-33-37-38-39/h2-14,16-19,26H,15H2,1H3,(H,34,41)(H,35,40)/b14-9+/t26-/m0/s1.
What are the key properties of methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?
methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 581.04 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 70252985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).