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

C31H49N5O3 — CID 46882947

IUPAC4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3
InChIKeySOTWHQNDCMJPNL-UHFFFAOYSA-N
MW539.77 g/mol
LogP5.51
Rot. Bonds7

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

4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 46882947) has the molecular formula C31H49N5O3 and a molecular weight of 539.77 g/mol. Its IUPAC name is 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID46882947
Molecular FormulaC31H49N5O3
Molecular Weight539.77 g/mol
Exact Mass539.38
IUPAC Name4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3
InChIKeySOTWHQNDCMJPNL-UHFFFAOYSA-N
XLogP5.51
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 46882947) is 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is SOTWHQNDCMJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3.
What are the key properties of 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 539.77 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(cyclohexylmethyl)-8-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 46882947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).