N-cycloheptyl-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

C28H42N4O3 — CID 46272306

About N-cycloheptyl-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-cycloheptyl-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 46272306) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is N-cycloheptyl-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-cycloheptyl-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: 46272306
• Molecular Formula: C28H42N4O3
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.33
• IUPAC Name: N-cycloheptyl-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)NC1CCCCCC1)C1CCCCC1
• InChI: InChI=1S/C28H42N4O3/c1-28(27(34)29-21-11-6-3-4-7-12-21)20-31-23-15-18-35-25(23)19-24(31)26(33)32(28)17-10-16-30(2)22-13-8-5-9-14-22/h15,18-19,21-22H,3-14,16-17,20H2,1-2H3,(H,29,34)
• InChIKey: LDQYQRSSPKCHRS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-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-cycloheptyl-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 46272306) is N-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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)NC1CCCCCC1)C1CCCCC1.

What is the InChIKey of N-cycloheptyl-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 LDQYQRSSPKCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-28(27(34)29-21-11-6-3-4-7-12-21)20-31-23-15-18-35-25(23)19-24(31)26(33)32(28)17-10-16-30(2)22-13-8-5-9-14-22/h15,18-19,21-22H,3-14,16-17,20H2,1-2H3,(H,29,34).

What are the key properties of N-cycloheptyl-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-cycloheptyl-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 482.67 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-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 46272306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).