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

C34H54N6O3 — CID 69060240

IUPAC5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(C(C2CCNCC2)C2CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C34H54N6O3/c1-5-6-7-28-22-40(30(26-8-9-26)27-10-16-35-17-11-27)32(42)43-34(28)14-20-39(21-15-34)33(4)12-18-38(19-13-33)31(41)29-24(2)36-23-37-25(29)3/h23,26-28,30,35H,5-22H2,1-4H3
InChIKeyKNBNYBLERYQKQU-UHFFFAOYSA-N
MW594.85 g/mol
LogP4.96
Rot. Bonds8

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

5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 69060240) has the molecular formula C34H54N6O3 and a molecular weight of 594.85 g/mol. Its IUPAC name is 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID69060240
Molecular FormulaC34H54N6O3
Molecular Weight594.85 g/mol
Exact Mass594.43
IUPAC Name5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCCC1CN(C(C2CCNCC2)C2CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C34H54N6O3/c1-5-6-7-28-22-40(30(26-8-9-26)27-10-16-35-17-11-27)32(42)43-34(28)14-20-39(21-15-34)33(4)12-18-38(19-13-33)31(41)29-24(2)36-23-37-25(29)3/h23,26-28,30,35H,5-22H2,1-4H3
InChIKeyKNBNYBLERYQKQU-UHFFFAOYSA-N
XLogP4.96
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.85
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-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 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 69060240) is 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(C(C2CCNCC2)C2CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is KNBNYBLERYQKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N6O3/c1-5-6-7-28-22-40(30(26-8-9-26)27-10-16-35-17-11-27)32(42)43-34(28)14-20-39(21-15-34)33(4)12-18-38(19-13-33)31(41)29-24(2)36-23-37-25(29)3/h23,26-28,30,35H,5-22H2,1-4H3.
What are the key properties of 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 594.85 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[cyclopropyl(piperidin-4-yl)methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 69060240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).