(10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C25H26N2O2 — CID 163078019

IUPAC(10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESC[C@@H]1Oc2ccccc2C=C1C=C[C@]12NC(=O)CCN1c1ccccc1C2(C)C
InChIInChI=1S/C25H26N2O2/c1-17-18(16-19-8-4-7-11-22(19)29-17)12-14-25-24(2,3)20-9-5-6-10-21(20)27(25)15-13-23(28)26-25/h4-12,14,16-17H,13,15H2,1-3H3,(H,26,28)/t17-,25-/m0/s1
InChIKeyAVPZXSGAQAKXEK-GKVSMKOHSA-N
MW386.50 g/mol
LogP4.42
Rot. Bonds2

About (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 163078019) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID163078019
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESC[C@@H]1Oc2ccccc2C=C1C=C[C@]12NC(=O)CCN1c1ccccc1C2(C)C
InChIInChI=1S/C25H26N2O2/c1-17-18(16-19-8-4-7-11-22(19)29-17)12-14-25-24(2,3)20-9-5-6-10-21(20)27(25)15-13-23(28)26-25/h4-12,14,16-17H,13,15H2,1-3H3,(H,26,28)/t17-,25-/m0/s1
InChIKeyAVPZXSGAQAKXEK-GKVSMKOHSA-N
XLogP4.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one with MolForge

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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
(10aR)-10,10-dimethyl-10a-[2-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163023687
10,10-dimethyl-10a-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5290102
10,10-dimethyl-10a-(2-thiophen-2-ylethenyl)-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 629675
(10aS)-10a-[(E)-2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7367758
10a-[2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4561562
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7524608
(10aS)-10a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2023796
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
10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3776984
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163018382

Frequently Asked Questions

What is the IUPAC name of (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 163078019) is (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is C[C@@H]1Oc2ccccc2C=C1C=C[C@]12NC(=O)CCN1c1ccccc1C2(C)C.
What is the InChIKey of (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is AVPZXSGAQAKXEK-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-17-18(16-19-8-4-7-11-22(19)29-17)12-14-25-24(2,3)20-9-5-6-10-21(20)27(25)15-13-23(28)26-25/h4-12,14,16-17H,13,15H2,1-3H3,(H,26,28)/t17-,25-/m0/s1.
What are the key properties of (10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10,10-dimethyl-10a-[2-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 386.50 g/mol, XLogP of 4.42, 2 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-[(2S)-2-methyl-2H-chromen-3-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 163078019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).