(11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C27H29N9O6 — CID 171717189

About (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 171717189) has the molecular formula C27H29N9O6 and a molecular weight of 575.59 g/mol. Its IUPAC name is (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 171717189
• Molecular Formula: C27H29N9O6
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.22
• IUPAC Name: (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@H](CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-])CO3
• InChI: InChI=1S/C27H29N9O6/c1-3-34-21(9-14(2)33-34)26(39)32-27-31-19-10-16(25(29)38)12-22-23(19)35(27)17(13-42-22)5-4-8-30-18-7-6-15(24(28)37)11-20(18)36(40)41/h6-7,9-12,17,30H,3-5,8,13H2,1-2H3,(H2,28,37)(H2,29,38)(H,31,32,39)/t17-/m1/s1
• InChIKey: OFRRGZJMHJOZDU-QGZVFWFLSA-N
• XLogP: 2.75
• TPSA: 215.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 171717189) is (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@H](CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-])CO3.

What is the InChIKey of (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is OFRRGZJMHJOZDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29N9O6/c1-3-34-21(9-14(2)33-34)26(39)32-27-31-19-10-16(25(29)38)12-22-23(19)35(27)17(13-42-22)5-4-8-30-18-7-6-15(24(28)37)11-20(18)36(40)41/h6-7,9-12,17,30H,3-5,8,13H2,1-2H3,(H2,28,37)(H2,29,38)(H,31,32,39)/t17-/m1/s1.

What are the key properties of (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 575.59 g/mol, XLogP of 2.75, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 171717189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).