1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C31H38N4O2 — CID 26138737

About 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26138737) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26138737
• Molecular Formula: C31H38N4O2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.30
• IUPAC Name: 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)CC1
• InChI: InChI=1S/C31H38N4O2/c1-24(2)27-13-11-26(12-14-27)22-33-20-16-31(17-21-33)29(36)34(23-28-10-6-7-18-32-28)30(37)35(31)19-15-25-8-4-3-5-9-25/h3-11,18,27H,1,12-17,19-23H2,2H3/t27-/m1/s1
• InChIKey: ARYWGHKCXZPEAW-HHHXNRCGSA-N
• XLogP: 5.23
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26138737) is 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)CC1.

What is the InChIKey of 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is ARYWGHKCXZPEAW-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-24(2)27-13-11-26(12-14-27)22-33-20-16-31(17-21-33)29(36)34(23-28-10-6-7-18-32-28)30(37)35(31)19-15-25-8-4-3-5-9-25/h3-11,18,27H,1,12-17,19-23H2,2H3/t27-/m1/s1.

What are the key properties of 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 498.67 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-phenylethyl)-8-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26138737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).