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5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C31H49N5O3 — CID 11342750

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

IUPAC5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C31H49N5O3/c1-4-5-11-26-21-36(20-25-9-7-6-8-10-25)30(38)39-31(26)14-18-34(19-15-31)27-12-16-35(17-13-27)29(37)28-23(2)32-22-33-24(28)3/h22,25-27H,4-21H2,1-3H3
InChIKeyIDEGMDBRNXENQR-UHFFFAOYSA-N
MW539.77 g/mol
LogP5.37
Rot. Bonds7

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 11342750) has the molecular formula C31H49N5O3 and a molecular weight of 539.77 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID11342750
Molecular FormulaC31H49N5O3
Molecular Weight539.77 g/mol
Exact Mass539.38
IUPAC Name5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C31H49N5O3/c1-4-5-11-26-21-36(20-25-9-7-6-8-10-25)30(38)39-31(26)14-18-34(19-15-31)27-12-16-35(17-13-27)29(37)28-23(2)32-22-33-24(28)3/h22,25-27H,4-21H2,1-3H3
InChIKeyIDEGMDBRNXENQR-UHFFFAOYSA-N
XLogP5.37
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 ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 11342750) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is IDEGMDBRNXENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O3/c1-4-5-11-26-21-36(20-25-9-7-6-8-10-25)30(38)39-31(26)14-18-34(19-15-31)27-12-16-35(17-13-27)29(37)28-23(2)32-22-33-24(28)3/h22,25-27H,4-21H2,1-3H3.
What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 539.77 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 11342750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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