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

C30H47N5O4 — CID 11787124

IUPAC5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C30H47N5O4/c1-4-5-6-25-20-35(19-24-9-17-38-18-10-24)29(37)39-30(25)11-15-33(16-12-30)26-7-13-34(14-8-26)28(36)27-22(2)31-21-32-23(27)3/h21,24-26H,4-20H2,1-3H3
InChIKeyBAXFHZTZXORGEP-UHFFFAOYSA-N
MW541.74 g/mol
LogP4.22
Rot. Bonds7

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

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 11787124) has the molecular formula C30H47N5O4 and a molecular weight of 541.74 g/mol. Its IUPAC name is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID11787124
Molecular FormulaC30H47N5O4
Molecular Weight541.74 g/mol
Exact Mass541.36
IUPAC Name5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C30H47N5O4/c1-4-5-6-25-20-35(19-24-9-17-38-18-10-24)29(37)39-30(25)11-15-33(16-12-30)26-7-13-34(14-8-26)28(36)27-22(2)31-21-32-23(27)3/h21,24-26H,4-20H2,1-3H3
InChIKeyBAXFHZTZXORGEP-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 11787124) is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is BAXFHZTZXORGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O4/c1-4-5-6-25-20-35(19-24-9-17-38-18-10-24)29(37)39-30(25)11-15-33(16-12-30)26-7-13-34(14-8-26)28(36)27-22(2)31-21-32-23(27)3/h21,24-26H,4-20H2,1-3H3.
What are the key properties of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 541.74 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 11787124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).