1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C30H33N5O7S — CID 70300404

About 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 70300404) has the molecular formula C30H33N5O7S and a molecular weight of 607.69 g/mol. Its IUPAC name is 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 70300404
• Molecular Formula: C30H33N5O7S
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.21
• IUPAC Name: 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC1(CNC(=O)C2CCc3sc4nc(C(=O)NCc5ccc6c(c5)NC(=O)CO6)[nH]c(=O)c4c32)CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C30H33N5O7S/c1-29(7-9-30(2,10-8-29)28(40)41)14-32-24(37)16-4-6-19-21(16)22-25(38)34-23(35-27(22)43-19)26(39)31-12-15-3-5-18-17(11-15)33-20(36)13-42-18/h3,5,11,16H,4,6-10,12-14H2,1-2H3,(H,31,39)(H,32,37)(H,33,36)(H,40,41)(H,34,35,38)
• InChIKey: IEZAGPAXUGATRW-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 179.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 70300404) is 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC1(CNC(=O)C2CCc3sc4nc(C(=O)NCc5ccc6c(c5)NC(=O)CO6)[nH]c(=O)c4c32)CCC(C)(C(=O)O)CC1.

What is the InChIKey of 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is IEZAGPAXUGATRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7S/c1-29(7-9-30(2,10-8-29)28(40)41)14-32-24(37)16-4-6-19-21(16)22-25(38)34-23(35-27(22)43-19)26(39)31-12-15-3-5-18-17(11-15)33-20(36)13-42-18/h3,5,11,16H,4,6-10,12-14H2,1-2H3,(H,31,39)(H,32,37)(H,33,36)(H,40,41)(H,34,35,38).

What are the key properties of 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 607.69 g/mol, XLogP of 3.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70300404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).