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

C28H28N2O2 — CID 2043943

IUPAC(10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H28N2O2/c1-27(2)24-13-6-7-14-25(24)30-18-16-26(31)29-28(27,30)17-15-21-11-8-12-23(19-21)32-20-22-9-4-3-5-10-22/h3-15,17,19H,16,18,20H2,1-2H3,(H,29,31)/b17-15-/t28-/m0/s1
InChIKeyJCVREKYZODOFJR-TVPNILDHSA-N
MW424.54 g/mol
LogP5.29
Rot. Bonds5

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

(10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 2043943) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID2043943
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H28N2O2/c1-27(2)24-13-6-7-14-25(24)30-18-16-26(31)29-28(27,30)17-15-21-11-8-12-23(19-21)32-20-22-9-4-3-5-10-22/h3-15,17,19H,16,18,20H2,1-2H3,(H,29,31)/b17-15-/t28-/m0/s1
InChIKeyJCVREKYZODOFJR-TVPNILDHSA-N
XLogP5.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
(3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 7707369
(10aR)-10,10-dimethyl-10a-[2-(4-prop-2-enoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077767
(3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 40872738
(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162854004
(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162924100
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3776984
10a-[2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3846429
10a-[(E)-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216869
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

Frequently Asked Questions

What is the IUPAC name of (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 2043943) is (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C\c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is JCVREKYZODOFJR-TVPNILDHSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-27(2)24-13-6-7-14-25(24)30-18-16-26(31)29-28(27,30)17-15-21-11-8-12-23(19-21)32-20-22-9-4-3-5-10-22/h3-15,17,19H,16,18,20H2,1-2H3,(H,29,31)/b17-15-/t28-/m0/s1.
What are the key properties of (10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 424.54 g/mol, XLogP of 5.29, 5 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-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 2043943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).