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

C35H57N5O3 — CID 44570309

About (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one

(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one (PubChem CID 44570309) has the molecular formula C35H57N5O3 and a molecular weight of 595.87 g/mol. Its IUPAC name is (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one.

Molecular Properties

• Compound Name: (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one
• PubChem CID: 44570309
• Molecular Formula: C35H57N5O3
• Molecular Weight: 595.87 g/mol
• Exact Mass: 595.45
• IUPAC Name: (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one
• SMILES: CCCC[C@@H]1C(=O)N(CC2CCC(OCC)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C35H57N5O3/c1-6-8-9-30-32(41)39(24-28-10-12-29(13-11-28)43-7-2)21-16-35(30)17-22-40(23-18-35)34(5)14-19-38(20-15-34)33(42)31-26(3)36-25-37-27(31)4/h25,28-30H,6-24H2,1-5H3/t28?,29?,30-/m1/s1
• InChIKey: QOJYCEFGDGHBCC-QGVFFIPKSA-N
• XLogP: 5.80
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.87
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one?

The IUPAC name of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one (CID 44570309) is (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one.

What is the SMILES notation for (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one?

The canonical SMILES for (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one is CCCC[C@@H]1C(=O)N(CC2CCC(OCC)CC2)CCC12CCN(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-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one?

The InChIKey is QOJYCEFGDGHBCC-QGVFFIPKSA-N. The full InChI is InChI=1S/C35H57N5O3/c1-6-8-9-30-32(41)39(24-28-10-12-29(13-11-28)43-7-2)21-16-35(30)17-22-40(23-18-35)34(5)14-19-38(20-15-34)33(42)31-26(3)36-25-37-27(31)4/h25,28-30H,6-24H2,1-5H3/t28?,29?,30-/m1/s1.

What are the key properties of (5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one?

(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one has a molecular weight of 595.87 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one is sourced from PubChem (CID 44570309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).