1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide

C32H41N5O4 — CID 123993081

About 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide

1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 123993081) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 123993081
• Molecular Formula: C32H41N5O4
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.32
• IUPAC Name: 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
• SMILES: C=C(C)C(=CC(=C(C)C)C12Cc3[nH]c(=O)c(C(=O)N4CCCC4C(N)=O)cc3CC1C1C(CN1CC1CC1)C2)N=O
• InChI: InChI=1S/C32H41N5O4/c1-17(2)23(12-25(35-41)18(3)4)32-13-21-16-36(15-19-7-8-19)28(21)24(32)11-20-10-22(30(39)34-26(20)14-32)31(40)37-9-5-6-27(37)29(33)38/h10,12,19,21,24,27-28H,3,5-9,11,13-16H2,1-2,4H3,(H2,33,38)(H,34,39)
• InChIKey: CLAJDDGGMRTGAI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide (CID 123993081) is 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide is C=C(C)C(=CC(=C(C)C)C12Cc3[nH]c(=O)c(C(=O)N4CCCC4C(N)=O)cc3CC1C1C(CN1CC1CC1)C2)N=O.

What is the InChIKey of 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is CLAJDDGGMRTGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-17(2)23(12-25(35-41)18(3)4)32-13-21-16-36(15-19-7-8-19)28(21)24(32)11-20-10-22(30(39)34-26(20)14-32)31(40)37-9-5-6-27(37)29(33)38/h10,12,19,21,24,27-28H,3,5-9,11,13-16H2,1-2,4H3,(H2,33,38)(H,34,39).

What are the key properties of 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide?

1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 559.71 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).