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

C30H24Cl2N8O3 — CID 88582319

IUPACmethyl N-[4-[3-chloro-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(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C30H24Cl2N8O3/c1-43-30(42)34-23-11-7-20(8-12-23)24-17-26(36-37-29(24)32)25(15-19-5-3-2-4-6-19)35-28(41)14-9-21-16-22(31)10-13-27(21)40-18-33-38-39-40/h2-14,16-18,25H,15H2,1H3,(H,34,42)(H,35,41)/b14-9+/t25-/m0/s1
InChIKeyKNIIBCIANRMVRA-SXAZAVRTSA-N
MW615.48 g/mol
LogP5.72
Rot. Bonds9

About methyl N-[4-[3-chloro-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-[3-chloro-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 88582319) has the molecular formula C30H24Cl2N8O3 and a molecular weight of 615.48 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-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-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
PubChem CID88582319
Molecular FormulaC30H24Cl2N8O3
Molecular Weight615.48 g/mol
Exact Mass614.13
IUPAC Namemethyl N-[4-[3-chloro-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(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C30H24Cl2N8O3/c1-43-30(42)34-23-11-7-20(8-12-23)24-17-26(36-37-29(24)32)25(15-19-5-3-2-4-6-19)35-28(41)14-9-21-16-22(31)10-13-27(21)40-18-33-38-39-40/h2-14,16-18,25H,15H2,1H3,(H,34,42)(H,35,41)/b14-9+/t25-/m0/s1
InChIKeyKNIIBCIANRMVRA-SXAZAVRTSA-N
XLogP5.72
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.48
LogP ≤ 55.72
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-[3-chloro-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-[3-chloro-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-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate (CID 88582319) is methyl N-[4-[3-chloro-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-[3-chloro-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-[3-chloro-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(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.
What is the InChIKey of methyl N-[4-[3-chloro-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 KNIIBCIANRMVRA-SXAZAVRTSA-N. The full InChI is InChI=1S/C30H24Cl2N8O3/c1-43-30(42)34-23-11-7-20(8-12-23)24-17-26(36-37-29(24)32)25(15-19-5-3-2-4-6-19)35-28(41)14-9-21-16-22(31)10-13-27(21)40-18-33-38-39-40/h2-14,16-18,25H,15H2,1H3,(H,34,42)(H,35,41)/b14-9+/t25-/m0/s1.
What are the key properties of methyl N-[4-[3-chloro-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-[3-chloro-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 615.48 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-chloro-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 88582319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).