(5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

C28H46N6O2 — CID 44570177

IUPAC(5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCCCC[C@H]1CN(C(=O)NC)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C28H46N6O2/c1-6-7-8-23-19-33(26(36)29-5)16-11-28(23)12-17-34(18-13-28)27(4)9-14-32(15-10-27)25(35)24-21(2)30-20-31-22(24)3/h20,23H,6-19H2,1-5H3,(H,29,36)/t23-/m0/s1
InChIKeyQVVYORMQDXUEAH-QHCPKHFHSA-N
MW498.72 g/mol
LogP4.02
Rot. Bonds5

About (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

(5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 44570177) has the molecular formula C28H46N6O2 and a molecular weight of 498.72 g/mol. Its IUPAC name is (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID44570177
Molecular FormulaC28H46N6O2
Molecular Weight498.72 g/mol
Exact Mass498.37
IUPAC Name(5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCCCC[C@H]1CN(C(=O)NC)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIInChI=1S/C28H46N6O2/c1-6-7-8-23-19-33(26(36)29-5)16-11-28(23)12-17-34(18-13-28)27(4)9-14-32(15-10-27)25(35)24-21(2)30-20-31-22(24)3/h20,23H,6-19H2,1-5H3,(H,29,36)/t23-/m0/s1
InChIKeyQVVYORMQDXUEAH-QHCPKHFHSA-N
XLogP4.02
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 44570177) is (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide is CCCC[C@H]1CN(C(=O)NC)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.
What is the InChIKey of (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is QVVYORMQDXUEAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H46N6O2/c1-6-7-8-23-19-33(26(36)29-5)16-11-28(23)12-17-34(18-13-28)27(4)9-14-32(15-10-27)25(35)24-21(2)30-20-31-22(24)3/h20,23H,6-19H2,1-5H3,(H,29,36)/t23-/m0/s1.
What are the key properties of (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
(5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 498.72 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-N-methyl-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 44570177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).