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

C30H27ClN10O5 — CID 58116788

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

methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 58116788) has the molecular formula C30H27ClN10O5 and a molecular weight of 643.06 g/mol. Its IUPAC name is methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• PubChem CID: 58116788
• Molecular Formula: C30H27ClN10O5
• Molecular Weight: 643.06 g/mol
• Exact Mass: 642.19
• IUPAC Name: methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3cc4n(n3)CCCO4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C30H27ClN10O5/c1-45-30(44)33-21-7-3-18(4-8-21)23-16-25(35-36-29(23)43)24(14-22-15-28-40(37-22)11-2-12-46-28)34-27(42)10-5-19-13-20(31)6-9-26(19)41-17-32-38-39-41/h3-10,13,15-17,24H,2,11-12,14H2,1H3,(H,33,44)(H,34,42)(H,36,43)/b10-5+/t24-/m0/s1
• InChIKey: MXDRXQTUVDGIRA-OGZUKIFOSA-N
• XLogP: 3.34
• TPSA: 183.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.06
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
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-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 58116788) is methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3cc4n(n3)CCCO4)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

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

The InChIKey is MXDRXQTUVDGIRA-OGZUKIFOSA-N. The full InChI is InChI=1S/C30H27ClN10O5/c1-45-30(44)33-21-7-3-18(4-8-21)23-16-25(35-36-29(23)43)24(14-22-15-28-40(37-22)11-2-12-46-28)34-27(42)10-5-19-13-20(31)6-9-26(19)41-17-32-38-39-41/h3-10,13,15-17,24H,2,11-12,14H2,1H3,(H,33,44)(H,34,42)(H,36,43)/b10-5+/t24-/m0/s1.

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

methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 643.06 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 58116788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).