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

C26H32N2O3 — CID 163078102

IUPAC(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1cc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCC(C)C
InChIInChI=1S/C26H32N2O3/c1-18(2)17-31-22-11-10-19(16-23(22)30-5)12-14-26-25(3,4)20-8-6-7-9-21(20)28(26)15-13-24(29)27-26/h6-12,14,16,18H,13,15,17H2,1-5H3,(H,27,29)/t26-/m0/s1
InChIKeyPTYSUWXYPSLCGS-SANMLTNESA-N
MW420.55 g/mol
LogP4.76
Rot. Bonds6

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

(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 163078102) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID163078102
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1cc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCC(C)C
InChIInChI=1S/C26H32N2O3/c1-18(2)17-31-22-11-10-19(16-23(22)30-5)12-14-26-25(3,4)20-8-6-7-9-21(20)28(26)15-13-24(29)27-26/h6-12,14,16,18H,13,15,17H2,1-5H3,(H,27,29)/t26-/m0/s1
InChIKeyPTYSUWXYPSLCGS-SANMLTNESA-N
XLogP4.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(10aR)-10a-[2-(3-methoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077879
(10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 95371438
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-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6298498
(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-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162854004
(10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163052041
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
(10aS)-10a-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7069853
10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4834577
10a-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4835214
(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6587261

Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (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) is (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1cc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCC(C)C.
What is the InChIKey of (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is PTYSUWXYPSLCGS-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18(2)17-31-22-11-10-19(16-23(22)30-5)12-14-26-25(3,4)20-8-6-7-9-21(20)28(26)15-13-24(29)27-26/h6-12,14,16,18H,13,15,17H2,1-5H3,(H,27,29)/t26-/m0/s1.
What are the key properties of (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 163078102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).