4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H47N3O4 — CID 46882873

IUPAC4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C31H47N3O4/c1-4-5-9-27-31(38-30(36)34(27)22-25-12-20-37-21-13-25)14-18-32(19-15-31)26-10-16-33(17-11-26)29(35)28-23(2)7-6-8-24(28)3/h6-8,25-27H,4-5,9-22H2,1-3H3
InChIKeyGSGHHANFVYYMSM-UHFFFAOYSA-N
MW525.73 g/mol
LogP5.18
Rot. Bonds7

About 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 46882873) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID46882873
Molecular FormulaC31H47N3O4
Molecular Weight525.73 g/mol
Exact Mass525.36
IUPAC Name4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C31H47N3O4/c1-4-5-9-27-31(38-30(36)34(27)22-25-12-20-37-21-13-25)14-18-32(19-15-31)26-10-16-33(17-11-26)29(35)28-23(2)7-6-8-24(28)3/h6-8,25-27H,4-5,9-22H2,1-3H3
InChIKeyGSGHHANFVYYMSM-UHFFFAOYSA-N
XLogP5.18
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 46882873) is 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.
What is the InChIKey of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is GSGHHANFVYYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-4-5-9-27-31(38-30(36)34(27)22-25-12-20-37-21-13-25)14-18-32(19-15-31)26-10-16-33(17-11-26)29(35)28-23(2)7-6-8-24(28)3/h6-8,25-27H,4-5,9-22H2,1-3H3.
What are the key properties of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 525.73 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 46882873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).