N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H40N4O3 — CID 50756471

About N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 50756471) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 50756471
• Molecular Formula: C27H40N4O3
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.31
• IUPAC Name: N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CN(CCCN1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C27H40N4O3/c1-27(26(33)28-20-10-5-3-6-11-20)19-30-22-14-17-34-24(22)18-23(30)25(32)31(27)16-9-15-29(2)21-12-7-4-8-13-21/h14,17-18,20-21H,3-13,15-16,19H2,1-2H3,(H,28,33)
• InChIKey: JTPZQKXLOULWKA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 50756471) is N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CN(CCCN1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCCCC1)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is JTPZQKXLOULWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-27(26(33)28-20-10-5-3-6-11-20)19-30-22-14-17-34-24(22)18-23(30)25(32)31(27)16-9-15-29(2)21-12-7-4-8-13-21/h14,17-18,20-21H,3-13,15-16,19H2,1-2H3,(H,28,33).

What are the key properties of N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 50756471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).