(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C23H26N2O3 — CID 6587261

IUPAC(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc(OC)c(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)c1
InChIInChI=1S/C23H26N2O3/c1-22(2)18-7-5-6-8-19(18)25-14-12-21(26)24-23(22,25)13-11-16-15-17(27-3)9-10-20(16)28-4/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+/t23-/m1/s1
InChIKeyWBVIVCTUPGGVGZ-ABSORMQESA-N
MW378.47 g/mol
LogP3.73
Rot. Bonds4

About (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 6587261) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID6587261
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc(OC)c(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)c1
InChIInChI=1S/C23H26N2O3/c1-22(2)18-7-5-6-8-19(18)25-14-12-21(26)24-23(22,25)13-11-16-15-17(27-3)9-10-20(16)28-4/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+/t23-/m1/s1
InChIKeyWBVIVCTUPGGVGZ-ABSORMQESA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one with MolForge

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Related Compounds

10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6287873
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078143
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
(10aS)-10a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2023796
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163018382
(10aR)-10a-[2-(3-methoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077879
(10aR)-10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163084782
10a-[2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3846429
(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078102
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162912209
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163089766
(10aS)-10a-[(E)-2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7367758

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 6587261) is (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1ccc(OC)c(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)c1.
What is the InChIKey of (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is WBVIVCTUPGGVGZ-ABSORMQESA-N. The full InChI is InChI=1S/C23H26N2O3/c1-22(2)18-7-5-6-8-19(18)25-14-12-21(26)24-23(22,25)13-11-16-15-17(27-3)9-10-20(16)28-4/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+/t23-/m1/s1.
What are the key properties of (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 6587261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).