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

C24H28N2O2 — CID 163089766

IUPAC(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC(C)Oc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C24H28N2O2/c1-17(2)28-19-11-9-18(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
InChIKeyZFTCTVDSQGCMIT-DEOSSOPVSA-N
MW376.50 g/mol
LogP4.50
Rot. Bonds4

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

(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 163089766) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)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-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID163089766
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC(C)Oc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C24H28N2O2/c1-17(2)28-19-11-9-18(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
InChIKeyZFTCTVDSQGCMIT-DEOSSOPVSA-N
XLogP4.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
(10aR)-10,10-dimethyl-10a-[2-(4-prop-2-enoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077767
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
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
(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-[(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)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162924100
10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3776984
(10aR)-10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163084782

Frequently Asked Questions

What is the IUPAC name of (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)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-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 163089766) is (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)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-yloxyphenyl)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-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC(C)Oc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1.
What is the InChIKey of (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is ZFTCTVDSQGCMIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17(2)28-19-11-9-18(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-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 376.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 163089766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).