(10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C27H28N2O2 — CID 2010350

IUPAC(10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc2ccccc2c1/C=C/[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C
InChIInChI=1S/C27H28N2O2/c1-18-9-11-23-22(17-18)26(2,3)27(28-25(30)14-16-29(23)27)15-13-21-20-8-6-5-7-19(20)10-12-24(21)31-4/h5-13,15,17H,14,16H2,1-4H3,(H,28,30)/b15-13+/t27-/m1/s1
InChIKeyFUNMBBVPRHUOBU-AXSXGGAZSA-N
MW412.53 g/mol
LogP5.18
Rot. Bonds3

About (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 2010350) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID2010350
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc2ccccc2c1/C=C/[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C
InChIInChI=1S/C27H28N2O2/c1-18-9-11-23-22(17-18)26(2,3)27(28-25(30)14-16-29(23)27)15-13-21-20-8-6-5-7-19(20)10-12-24(21)31-4/h5-13,15,17H,14,16H2,1-4H3,(H,28,30)/b15-13+/t27-/m1/s1
InChIKeyFUNMBBVPRHUOBU-AXSXGGAZSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one with MolForge

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Related Compounds

10a-[2-(2,3-dimethoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836957
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162912209
10a-[(E)-2-(4-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216719
(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
(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 97046396
8,10,10-trimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3832558
10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836891
(10aS)-10a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6583200
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163018382
10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4892320

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 2010350) is (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1ccc2ccccc2c1/C=C/[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C.
What is the InChIKey of (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is FUNMBBVPRHUOBU-AXSXGGAZSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18-9-11-23-22(17-18)26(2,3)27(28-25(30)14-16-29(23)27)15-13-21-20-8-6-5-7-19(20)10-12-24(21)31-4/h5-13,15,17H,14,16H2,1-4H3,(H,28,30)/b15-13+/t27-/m1/s1.
What are the key properties of (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 412.53 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 2010350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).