(10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C26H33N3O — CID 92909788

IUPAC(10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCCN(CC)c1ccc(/C=C\[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1
InChIInChI=1S/C26H33N3O/c1-6-28(7-2)21-11-9-20(10-12-21)14-16-26-25(4,5)22-18-19(3)8-13-23(22)29(26)17-15-24(30)27-26/h8-14,16,18H,6-7,15,17H2,1-5H3,(H,27,30)/b16-14-/t26-/m0/s1
InChIKeyZVCKZDBRKSRQPF-LUYCFMQYSA-N
MW403.57 g/mol
LogP4.87
Rot. Bonds5

About (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 92909788) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID92909788
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name(10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCCN(CC)c1ccc(/C=C\[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1
InChIInChI=1S/C26H33N3O/c1-6-28(7-2)21-11-9-20(10-12-21)14-16-26-25(4,5)22-18-19(3)8-13-23(22)29(26)17-15-24(30)27-26/h8-14,16,18H,6-7,15,17H2,1-5H3,(H,27,30)/b16-14-/t26-/m0/s1
InChIKeyZVCKZDBRKSRQPF-LUYCFMQYSA-N
XLogP4.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.87
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

(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 97046396
10a-[(E)-2-(4-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216719
(3aS)-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 163079947
10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836891
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
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-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4834577
(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-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 73407656
10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4892320
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)-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

Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 92909788) is (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CCN(CC)c1ccc(/C=C\[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1.
What is the InChIKey of (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is ZVCKZDBRKSRQPF-LUYCFMQYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-6-28(7-2)21-11-9-20(10-12-21)14-16-26-25(4,5)22-18-19(3)8-13-23(22)29(26)17-15-24(30)27-26/h8-14,16,18H,6-7,15,17H2,1-5H3,(H,27,30)/b16-14-/t26-/m0/s1.
What are the key properties of (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 403.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 92909788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).