(10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C29H38N2O3 — CID 95371438

About (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 95371438) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 95371438
• Molecular Formula: C29H38N2O3
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.29
• IUPAC Name: (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC
• InChI: InChI=1S/C29H38N2O3/c1-5-6-7-8-11-20-34-25-15-14-22(21-26(25)33-4)16-18-29-28(2,3)23-12-9-10-13-24(23)31(29)19-17-27(32)30-29/h9-10,12-16,18,21H,5-8,11,17,19-20H2,1-4H3,(H,30,32)/b18-16+/t29-/m1/s1
• InChIKey: ODYLVZFQEUIVDY-KUFXCBRLSA-N
• XLogP: 6.07
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The IUPAC name of (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 95371438) is (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

What is the SMILES notation for (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The canonical SMILES for (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC.

What is the InChIKey of (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The InChIKey is ODYLVZFQEUIVDY-KUFXCBRLSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-5-6-7-8-11-20-34-25-15-14-22(21-26(25)33-4)16-18-29-28(2,3)23-12-9-10-13-24(23)31(29)19-17-27(32)30-29/h9-10,12-16,18,21H,5-8,11,17,19-20H2,1-4H3,(H,30,32)/b18-16+/t29-/m1/s1.

What are the key properties of (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

(10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 462.63 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 95371438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).