(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C32H51N5O4 — CID 25031860

IUPAC(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CCC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C32H51N5O4/c1-5-6-7-27-22-36(15-8-26-9-20-40-21-10-26)30(39)41-32(27)13-18-37(19-14-32)31(4)11-16-35(17-12-31)29(38)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3/t27-/m0/s1
InChIKeyDAWBLXXVCNGNOW-MHZLTWQESA-N
MW569.79 g/mol
LogP5.00
Rot. Bonds8

About (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 25031860) has the molecular formula C32H51N5O4 and a molecular weight of 569.79 g/mol. Its IUPAC name is (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID25031860
Molecular FormulaC32H51N5O4
Molecular Weight569.79 g/mol
Exact Mass569.39
IUPAC Name(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CCC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C32H51N5O4/c1-5-6-7-27-22-36(15-8-26-9-20-40-21-10-26)30(39)41-32(27)13-18-37(19-14-32)31(4)11-16-35(17-12-31)29(38)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3/t27-/m0/s1
InChIKeyDAWBLXXVCNGNOW-MHZLTWQESA-N
XLogP5.00
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.79
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 25031860) is (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCC[C@H]1CN(CCC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is DAWBLXXVCNGNOW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H51N5O4/c1-5-6-7-27-22-36(15-8-26-9-20-40-21-10-26)30(39)41-32(27)13-18-37(19-14-32)31(4)11-16-35(17-12-31)29(38)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3/t27-/m0/s1.
What are the key properties of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 569.79 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[2-(oxan-4-yl)ethyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 25031860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).