2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one

C29H35N7O4S — CID 170744316

About 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one

2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one (PubChem CID 170744316) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
• PubChem CID: 170744316
• Molecular Formula: C29H35N7O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.25
• IUPAC Name: 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
• SMILES: CONc1nc2c(C3=C[C@@H](C)N(C(=O)C4(C)CC4)CC3)cc(S3(=O)=C4CC4(C)N3)cc2c(=O)n1Cc1cnn(C)c1
• InChI: InChI=1S/C29H35N7O4S/c1-17-10-19(6-9-35(17)26(38)28(2)7-8-28)21-11-20(41(39)23-13-29(23,3)33-41)12-22-24(21)31-27(32-40-5)36(25(22)37)16-18-14-30-34(4)15-18/h10-12,14-15,17H,6-9,13,16H2,1-5H3,(H,31,32)(H,33,39)/t17-,29?,41?/m1/s1
• InChIKey: ALJJPGRBIIFBFN-GJMHBKKXSA-N
• XLogP: 2.45
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?

The IUPAC name of 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one (CID 170744316) is 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one.

What is the SMILES notation for 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?

The canonical SMILES for 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one is CONc1nc2c(C3=C[C@@H](C)N(C(=O)C4(C)CC4)CC3)cc(S3(=O)=C4CC4(C)N3)cc2c(=O)n1Cc1cnn(C)c1.

What is the InChIKey of 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?

The InChIKey is ALJJPGRBIIFBFN-GJMHBKKXSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-17-10-19(6-9-35(17)26(38)28(2)7-8-28)21-11-20(41(39)23-13-29(23,3)33-41)12-22-24(21)31-27(32-40-5)36(25(22)37)16-18-14-30-34(4)15-18/h10-12,14-15,17H,6-9,13,16H2,1-5H3,(H,31,32)(H,33,39)/t17-,29?,41?/m1/s1.

What are the key properties of 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one?

2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 577.71 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 170744316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).