methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate

C30H26Cl2N10O4 — CID 123473343

About methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate

methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 123473343) has the molecular formula C30H26Cl2N10O4 and a molecular weight of 661.51 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate
• PubChem CID: 123473343
• Molecular Formula: C30H26Cl2N10O4
• Molecular Weight: 661.51 g/mol
• Exact Mass: 660.15
• IUPAC Name: methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3cc4n(n3)CCCO4)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C30H26Cl2N10O4/c1-45-30(44)34-21-7-3-18(4-8-21)23-16-25(36-37-29(23)32)24(14-22-15-28-41(38-22)11-2-12-46-28)35-27(43)10-5-19-13-20(31)6-9-26(19)42-17-33-39-40-42/h3-10,13,15-17,24H,2,11-12,14H2,1H3,(H,34,44)(H,35,43)/t24-/m0/s1
• InChIKey: DIRGUXQQDSJRLP-DEOSSOPVSA-N
• XLogP: 4.70
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.51
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate (CID 123473343) is methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3cc4n(n3)CCCO4)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

What is the InChIKey of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate?

The InChIKey is DIRGUXQQDSJRLP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26Cl2N10O4/c1-45-30(44)34-21-7-3-18(4-8-21)23-16-25(36-37-29(23)32)24(14-22-15-28-41(38-22)11-2-12-46-28)35-27(43)10-5-19-13-20(31)6-9-26(19)42-17-33-39-40-42/h3-10,13,15-17,24H,2,11-12,14H2,1H3,(H,34,44)(H,35,43)/t24-/m0/s1.

What are the key properties of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate?

methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 661.51 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 123473343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).