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

C30H47N5O5 — CID 25031044

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

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 25031044) has the molecular formula C30H47N5O5 and a molecular weight of 557.74 g/mol. Its IUPAC name is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 25031044
• Molecular Formula: C30H47N5O5
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.36
• IUPAC Name: 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CCCCC1CN(C[C@H]2COCCO2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C30H47N5O5/c1-5-6-7-24-18-34(19-25-20-38-16-17-39-25)28(37)40-30(24)10-14-35(15-11-30)29(4)8-12-33(13-9-29)27(36)26-22(2)31-21-32-23(26)3/h21,24-25H,5-20H2,1-4H3/t24?,25-/m0/s1
• InChIKey: RCPGXFTWLONGFO-BBMPLOMVSA-N
• XLogP: 3.60
• TPSA: 97.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 25031044) is 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-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)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(C[C@H]2COCCO2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is RCPGXFTWLONGFO-BBMPLOMVSA-N. The full InChI is InChI=1S/C30H47N5O5/c1-5-6-7-24-18-34(19-25-20-38-16-17-39-25)28(37)40-30(24)10-14-35(15-11-30)29(4)8-12-33(13-9-29)27(36)26-22(2)31-21-32-23(26)3/h21,24-25H,5-20H2,1-4H3/t24?,25-/m0/s1.

What are the key properties of 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 557.74 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 25031044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).