(11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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

C30H35N9O8 — CID 171717146

About (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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

(11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 171717146) has the molecular formula C30H35N9O8 and a molecular weight of 649.67 g/mol. Its IUPAC name is (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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: (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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: 171717146
• Molecular Formula: C30H35N9O8
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.26
• IUPAC Name: (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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](CCNc1c(OCCCOC)cc(C(N)=O)cc1[N+](=O)[O-])CO3
• InChI: InChI=1S/C30H35N9O8/c1-4-37-22(10-16(2)36-37)29(42)35-30-34-20-11-17(27(31)40)14-24-26(20)38(30)19(15-47-24)6-7-33-25-21(39(43)44)12-18(28(32)41)13-23(25)46-9-5-8-45-3/h10-14,19,33H,4-9,15H2,1-3H3,(H2,31,40)(H2,32,41)(H,34,35,42)/t19-/m0/s1
• InChIKey: MUTPMONJVNRGOW-IBGZPJMESA-N
• XLogP: 2.77
• TPSA: 233.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 171717146) is (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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](CCNc1c(OCCCOC)cc(C(N)=O)cc1[N+](=O)[O-])CO3.

What is the InChIKey of (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 MUTPMONJVNRGOW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H35N9O8/c1-4-37-22(10-16(2)36-37)29(42)35-30-34-20-11-17(27(31)40)14-24-26(20)38(30)19(15-47-24)6-7-33-25-21(39(43)44)12-18(28(32)41)13-23(25)46-9-5-8-45-3/h10-14,19,33H,4-9,15H2,1-3H3,(H2,31,40)(H2,32,41)(H,34,35,42)/t19-/m0/s1.

What are the key properties of (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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?

(11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 649.67 g/mol, XLogP of 2.77, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-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 171717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).