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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC(N)C1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=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
InChIKeyNJPJYRWSKOTXFQ-UHFFFAOYSA-N
MW552.80 g/mol
LogP5.52
Rot. Bonds7

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 Name5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID148638788
Molecular FormulaC33H52N4O3
Molecular Weight552.80 g/mol
Exact Mass552.40
IUPAC Name5-(1-aminobutyl)-3-(cyclohexylmethyl)-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC(N)C1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=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
InChIKeyNJPJYRWSKOTXFQ-UHFFFAOYSA-N
XLogP5.52
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).

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