ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C34H52N6O5 — CID 25031487

About ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 25031487) has the molecular formula C34H52N6O5 and a molecular weight of 624.83 g/mol. Its IUPAC name is ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 25031487
• Molecular Formula: C34H52N6O5
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.40
• IUPAC Name: ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CCCC[C@H]1CN(CC2[C@H]3CN(C(=O)OCC)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C34H52N6O5/c1-6-8-9-25-18-38(19-26-27-20-39(21-28(26)27)31(42)44-7-2)32(43)45-34(25)12-16-40(17-13-34)33(5)10-14-37(15-11-33)30(41)29-23(3)35-22-36-24(29)4/h22,25-28H,6-21H2,1-5H3/t25-,26?,27-,28+/m0/s1
• InChIKey: HQTAPXRATNOQBB-KCCLQJLHSA-N
• XLogP: 4.52
• TPSA: 108.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 25031487) is ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCCC[C@H]1CN(CC2[C@H]3CN(C(=O)OCC)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is HQTAPXRATNOQBB-KCCLQJLHSA-N. The full InChI is InChI=1S/C34H52N6O5/c1-6-8-9-25-18-38(19-26-27-20-39(21-28(26)27)31(42)44-7-2)32(43)45-34(25)12-16-40(17-13-34)33(5)10-14-37(15-11-33)30(41)29-23(3)35-22-36-24(29)4/h22,25-28H,6-21H2,1-5H3/t25-,26?,27-,28+/m0/s1.

What are the key properties of ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 624.83 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 25031487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).