(4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C24H29N3O — CID 98472174

IUPAC(4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESC[C@@H]1CC(=O)N[C@]2(/C=C\c3ccc(N(C)C)cc3)N1c1ccccc1C2(C)C
InChIInChI=1S/C24H29N3O/c1-17-16-22(28)25-24(15-14-18-10-12-19(13-11-18)26(4)5)23(2,3)20-8-6-7-9-21(20)27(17)24/h6-15,17H,16H2,1-5H3,(H,25,28)/b15-14-/t17-,24-/m1/s1
InChIKeyQDLUIPKHEOLEDQ-WXGGUIGUSA-N
MW375.52 g/mol
LogP4.17
Rot. Bonds3

About (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 98472174) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID98472174
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name(4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESC[C@@H]1CC(=O)N[C@]2(/C=C\c3ccc(N(C)C)cc3)N1c1ccccc1C2(C)C
InChIInChI=1S/C24H29N3O/c1-17-16-22(28)25-24(15-14-18-10-12-19(13-11-18)26(4)5)23(2,3)20-8-6-7-9-21(20)27(17)24/h6-15,17H,16H2,1-5H3,(H,25,28)/b15-14-/t17-,24-/m1/s1
InChIKeyQDLUIPKHEOLEDQ-WXGGUIGUSA-N
XLogP4.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

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CID 6582076
(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 171156872
(3aS)-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 163079947
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 40589242
4-[(E)-2-(2-methoxy-1,3,3-trimethylindol-2-yl)ethenyl]-N,N-dimethylaniline
CID 143745989
(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
(3S,10aS)-10a-[(E)-2-(4-bromophenyl)ethenyl]-3,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 27235633
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
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CID 54569448
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CID 73407656
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163089766

Frequently Asked Questions

What is the IUPAC name of (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 98472174) is (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is C[C@@H]1CC(=O)N[C@]2(/C=C\c3ccc(N(C)C)cc3)N1c1ccccc1C2(C)C.
What is the InChIKey of (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is QDLUIPKHEOLEDQ-WXGGUIGUSA-N. The full InChI is InChI=1S/C24H29N3O/c1-17-16-22(28)25-24(15-14-18-10-12-19(13-11-18)26(4)5)23(2,3)20-8-6-7-9-21(20)27(17)24/h6-15,17H,16H2,1-5H3,(H,25,28)/b15-14-/t17-,24-/m1/s1.
What are the key properties of (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 375.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 98472174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).