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

C24H28N2O — CID 163082324

IUPAC(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC(C)c1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C24H28N2O/c1-17(2)19-11-9-18(10-12-19)13-15-24-23(3,4)20-7-5-6-8-21(20)26(24)16-14-22(27)25-24/h5-13,15,17H,14,16H2,1-4H3,(H,25,27)/t24-/m0/s1
InChIKeyHBZYCUSKQBKGEY-DEOSSOPVSA-N
MW360.50 g/mol
LogP4.84
Rot. Bonds3

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

(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 163082324) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID163082324
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC(C)c1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C24H28N2O/c1-17(2)19-11-9-18(10-12-19)13-15-24-23(3,4)20-7-5-6-8-21(20)26(24)16-14-22(27)25-24/h5-13,15,17H,14,16H2,1-4H3,(H,25,27)/t24-/m0/s1
InChIKeyHBZYCUSKQBKGEY-DEOSSOPVSA-N
XLogP4.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163089766
(10aR)-10,10-dimethyl-10a-[2-(4-prop-2-enoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077767
(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162924100
methyl 2-[4-[2-[(10aR)-10,10-dimethyl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]indol-10a-yl]ethenyl]phenyl]-2-methylpropanoate
CID 162846181
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163018382
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
10,10-dimethyl-10a-(2-thiophen-2-ylethenyl)-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 629675
10,10-dimethyl-10a-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5290102
10a-[2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4561562
(10aS)-10a-[(E)-2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7367758
(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

Frequently Asked Questions

What is the IUPAC name of (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 163082324) is (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC(C)c1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1.
What is the InChIKey of (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is HBZYCUSKQBKGEY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O/c1-17(2)19-11-9-18(10-12-19)13-15-24-23(3,4)20-7-5-6-8-21(20)26(24)16-14-22(27)25-24/h5-13,15,17H,14,16H2,1-4H3,(H,25,27)/t24-/m0/s1.
What are the key properties of (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 360.50 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 163082324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).