N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C32H36N4O3 — CID 4838725

About N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 4838725) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• PubChem CID: 4838725
• Molecular Formula: C32H36N4O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.28
• IUPAC Name: N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• SMILES: CC(C)C(NC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C32H36N4O3/c1-19(2)27(31(38)33-17-16-20-10-4-3-5-11-20)35-30(37)26-18-24-21-12-8-9-15-25(21)34-28(24)29-22-13-6-7-14-23(22)32(39)36(26)29/h6-10,12-15,19,26-27,29,34H,3-5,11,16-18H2,1-2H3,(H,33,38)(H,35,37)
• InChIKey: XVJPMPHGNKHRLK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The IUPAC name of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 4838725) is N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

What is the SMILES notation for N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The canonical SMILES for N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is CC(C)C(NC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12)C(=O)NCCC1=CCCCC1.

What is the InChIKey of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The InChIKey is XVJPMPHGNKHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-19(2)27(31(38)33-17-16-20-10-4-3-5-11-20)35-30(37)26-18-24-21-12-8-9-15-25(21)34-28(24)29-22-13-6-7-14-23(22)32(39)36(26)29/h6-10,12-15,19,26-27,29,34H,3-5,11,16-18H2,1-2H3,(H,33,38)(H,35,37).

What are the key properties of N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 4838725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).