(10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C32H34N4O2 — CID 41010890

About (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 41010890) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 41010890
• Molecular Formula: C32H34N4O2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.27
• IUPAC Name: (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: CCOc1ccc([C@H]2NN(c3ccccc3)C=C2/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C32H34N4O2/c1-4-38-26-16-14-23(15-17-26)30-24(22-36(34-30)25-10-6-5-7-11-25)18-20-32-31(2,3)27-12-8-9-13-28(27)35(32)21-19-29(37)33-32/h5-18,20,22,30,34H,4,19,21H2,1-3H3,(H,33,37)/b20-18+/t30-,32+/m1/s1
• InChIKey: NQHKPHADCXXLPJ-MXZNMLQFSA-N
• XLogP: 5.61
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The IUPAC name of (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 41010890) is (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

What is the SMILES notation for (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The canonical SMILES for (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CCOc1ccc([C@H]2NN(c3ccccc3)C=C2/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1.

What is the InChIKey of (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The InChIKey is NQHKPHADCXXLPJ-MXZNMLQFSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-4-38-26-16-14-23(15-17-26)30-24(22-36(34-30)25-10-6-5-7-11-25)18-20-32-31(2,3)27-12-8-9-13-28(27)35(32)21-19-29(37)33-32/h5-18,20,22,30,34H,4,19,21H2,1-3H3,(H,33,37)/b20-18+/t30-,32+/m1/s1.

What are the key properties of (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

(10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 506.65 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 41010890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).