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

C30H47N5O4 — CID 25031953

IUPAC(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(C2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C30H47N5O4/c1-5-6-7-24-20-35(25-8-18-38-19-9-25)28(37)39-30(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/t24-/m0/s1
InChIKeyJLAZWYCOZZELFJ-DEOSSOPVSA-N
MW541.74 g/mol
LogP4.36
Rot. Bonds6

About (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-yl)-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-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 25031953) has the molecular formula C30H47N5O4 and a molecular weight of 541.74 g/mol. Its IUPAC name is (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-yl)-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-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID25031953
Molecular FormulaC30H47N5O4
Molecular Weight541.74 g/mol
Exact Mass541.36
IUPAC Name(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(C2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C30H47N5O4/c1-5-6-7-24-20-35(25-8-18-38-19-9-25)28(37)39-30(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/t24-/m0/s1
InChIKeyJLAZWYCOZZELFJ-DEOSSOPVSA-N
XLogP4.36
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
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 (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 25031953) is (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCC[C@H]1CN(C2CCOCC2)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-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is JLAZWYCOZZELFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H47N5O4/c1-5-6-7-24-20-35(25-8-18-38-19-9-25)28(37)39-30(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/t24-/m0/s1.
What are the key properties of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-yl)-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-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 541.74 g/mol, XLogP of 4.36, 6 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-(oxan-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 25031953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).