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

C24H28N2O4 — CID 163018382

IUPAC(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1cc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc(OC)c1OC
InChIInChI=1S/C24H28N2O4/c1-23(2)17-8-6-7-9-18(17)26-13-11-21(27)25-24(23,26)12-10-16-14-19(28-3)22(30-5)20(15-16)29-4/h6-10,12,14-15H,11,13H2,1-5H3,(H,25,27)/t24-/m0/s1
InChIKeyOJPZBAJQPGWLEI-DEOSSOPVSA-N
MW408.50 g/mol
LogP3.74
Rot. Bonds5

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

(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 163018382) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID163018382
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1cc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc(OC)c1OC
InChIInChI=1S/C24H28N2O4/c1-23(2)17-8-6-7-9-18(17)26-13-11-21(27)25-24(23,26)12-10-16-14-19(28-3)22(30-5)20(15-16)29-4/h6-10,12,14-15H,11,13H2,1-5H3,(H,25,27)/t24-/m0/s1
InChIKeyOJPZBAJQPGWLEI-DEOSSOPVSA-N
XLogP3.74
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(10aS)-10a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2023796
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6587261
10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6287873
(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]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078143
(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-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 95371438
10a-[2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3846429
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6298498
(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162854004

Frequently Asked Questions

What is the IUPAC name of (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 163018382) is (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1cc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc(OC)c1OC.
What is the InChIKey of (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is OJPZBAJQPGWLEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-23(2)17-8-6-7-9-18(17)26-13-11-21(27)25-24(23,26)12-10-16-14-19(28-3)22(30-5)20(15-16)29-4/h6-10,12,14-15H,11,13H2,1-5H3,(H,25,27)/t24-/m0/s1.
What are the key properties of (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 408.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 163018382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).