5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C33H52N4O3 — CID 148638788

About 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 148638788) has the molecular formula C33H52N4O3 and a molecular weight of 552.80 g/mol. Its IUPAC name is 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 148638788
• Molecular Formula: C33H52N4O3
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.40
• IUPAC Name: 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CCCC(N)C1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
• InChI: InChI=1S/C33H52N4O3/c1-4-9-29(34)28-23-37(22-26-12-6-5-7-13-26)32(39)40-33(28)16-20-35(21-17-33)27-14-18-36(19-15-27)31(38)30-24(2)10-8-11-25(30)3/h8,10-11,26-29H,4-7,9,12-23,34H2,1-3H3
• InChIKey: NJPJYRWSKOTXFQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 79.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 148638788) is 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCC(N)C1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.

What is the InChIKey of 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is NJPJYRWSKOTXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O3/c1-4-9-29(34)28-23-37(22-26-12-6-5-7-13-26)32(39)40-33(28)16-20-35(21-17-33)27-14-18-36(19-15-27)31(38)30-24(2)10-8-11-25(30)3/h8,10-11,26-29H,4-7,9,12-23,34H2,1-3H3.

What are the key properties of 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 552.80 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 148638788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).