4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C30H47N5O4 — CID 46882948

IUPAC4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C30H47N5O4/c1-5-6-7-25-30(39-28(37)35(25)20-24-8-18-38-19-9-24)12-16-34(17-13-30)29(4)10-14-33(15-11-29)27(36)26-22(2)31-21-32-23(26)3/h21,24-25H,5-20H2,1-4H3
InChIKeyKQLSXCNTMVFPSL-UHFFFAOYSA-N
MW541.74 g/mol
LogP4.36
Rot. Bonds7

About 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 46882948) has the molecular formula C30H47N5O4 and a molecular weight of 541.74 g/mol. Its IUPAC name is 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID46882948
Molecular FormulaC30H47N5O4
Molecular Weight541.74 g/mol
Exact Mass541.36
IUPAC Name4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C30H47N5O4/c1-5-6-7-25-30(39-28(37)35(25)20-24-8-18-38-19-9-24)12-16-34(17-13-30)29(4)10-14-33(15-11-29)27(36)26-22(2)31-21-32-23(26)3/h21,24-25H,5-20H2,1-4H3
InChIKeyKQLSXCNTMVFPSL-UHFFFAOYSA-N
XLogP4.36
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 46882948) is 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-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-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is KQLSXCNTMVFPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O4/c1-5-6-7-25-30(39-28(37)35(25)20-24-8-18-38-19-9-24)12-16-34(17-13-30)29(4)10-14-33(15-11-29)27(36)26-22(2)31-21-32-23(26)3/h21,24-25H,5-20H2,1-4H3.
What are the key properties of 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 541.74 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 46882948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).