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

C32H49N3O4 — CID 11215950

IUPAC5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C32H49N3O4/c1-4-5-9-27-23-35(22-26-12-20-38-21-13-26)31(37)39-32(27)14-18-33(19-15-32)28-10-16-34(17-11-28)30(36)29-24(2)7-6-8-25(29)3/h6-8,26-28H,4-5,9-23H2,1-3H3
InChIKeyBBKNZDXWDHCIOQ-UHFFFAOYSA-N
MW539.76 g/mol
LogP5.43
Rot. Bonds7

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

5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 11215950) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 g/mol. Its IUPAC name is 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID11215950
Molecular FormulaC32H49N3O4
Molecular Weight539.76 g/mol
Exact Mass539.37
IUPAC Name5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIInChI=1S/C32H49N3O4/c1-4-5-9-27-23-35(22-26-12-20-38-21-13-26)31(37)39-32(27)14-18-33(19-15-32)28-10-16-34(17-11-28)30(36)29-24(2)7-6-8-25(29)3/h6-8,26-28H,4-5,9-23H2,1-3H3
InChIKeyBBKNZDXWDHCIOQ-UHFFFAOYSA-N
XLogP5.43
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 11215950) is 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.
What is the InChIKey of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is BBKNZDXWDHCIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-4-5-9-27-23-35(22-26-12-20-38-21-13-26)31(37)39-32(27)14-18-33(19-15-32)28-10-16-34(17-11-28)30(36)29-24(2)7-6-8-25(29)3/h6-8,26-28H,4-5,9-23H2,1-3H3.
What are the key properties of 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 539.76 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 11215950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).