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

C27H42N4O3 — CID 46272302

About N-cycloheptyl-10-[3-(dipropylamino)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-(dipropylamino)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 46272302) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-cycloheptyl-10-[3-(dipropylamino)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-(dipropylamino)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: 46272302
• Molecular Formula: C27H42N4O3
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.33
• IUPAC Name: N-cycloheptyl-10-[3-(dipropylamino)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCCN(CCC)CCCN1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C27H42N4O3/c1-4-14-29(15-5-2)16-10-17-31-25(32)23-19-24-22(13-18-34-24)30(23)20-27(31,3)26(33)28-21-11-8-6-7-9-12-21/h13,18-19,21H,4-12,14-17,20H2,1-3H3,(H,28,33)
• InChIKey: CUUHTHGXDBPGKF-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-10-[3-(dipropylamino)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-(dipropylamino)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 46272302) is N-cycloheptyl-10-[3-(dipropylamino)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-(dipropylamino)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-(dipropylamino)propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCCN(CCC)CCCN1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCCCCC1.

What is the InChIKey of N-cycloheptyl-10-[3-(dipropylamino)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 CUUHTHGXDBPGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-4-14-29(15-5-2)16-10-17-31-25(32)23-19-24-22(13-18-34-24)30(23)20-27(31,3)26(33)28-21-11-8-6-7-9-12-21/h13,18-19,21H,4-12,14-17,20H2,1-3H3,(H,28,33).

What are the key properties of N-cycloheptyl-10-[3-(dipropylamino)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-(dipropylamino)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 470.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-10-[3-(dipropylamino)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 46272302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).