3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

C21H22N4O — CID 5417016

IUPAC3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1nc2c([nH]c3ccccc32)c(=O)n1/N=C\C1=C[C@@H]2C[C@H](C1)C2(C)C
InChIInChI=1S/C21H22N4O/c1-12-23-18-16-6-4-5-7-17(16)24-19(18)20(26)25(12)22-11-13-8-14-10-15(9-13)21(14,2)3/h4-8,11,14-15,24H,9-10H2,1-3H3/b22-11-/t14-,15+/m1/s1
InChIKeyXCDLXQVGAYUAQQ-BALMHVCISA-N
MW346.43 g/mol
LogP4.01
Rot. Bonds2

About 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 5417016) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID5417016
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1nc2c([nH]c3ccccc32)c(=O)n1/N=C\C1=C[C@@H]2C[C@H](C1)C2(C)C
InChIInChI=1S/C21H22N4O/c1-12-23-18-16-6-4-5-7-17(16)24-19(18)20(26)25(12)22-11-13-8-14-10-15(9-13)21(14,2)3/h4-8,11,14-15,24H,9-10H2,1-3H3/b22-11-/t14-,15+/m1/s1
InChIKeyXCDLXQVGAYUAQQ-BALMHVCISA-N
XLogP4.01
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5408888
2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 914970
8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 7006039
3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 6890373
8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 135549956
deuterio-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanone
CID 154720161
potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate
CID 10707185
3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one
CID 135778046
2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16816757
3-methyl-2-nitroso-1H-quinolin-4-one
CID 142851459
3-[(E)-(4-hydroxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one
CID 135764923
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136865838

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 5417016) is 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C\C1=C[C@@H]2C[C@H](C1)C2(C)C.
What is the InChIKey of 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is XCDLXQVGAYUAQQ-BALMHVCISA-N. The full InChI is InChI=1S/C21H22N4O/c1-12-23-18-16-6-4-5-7-17(16)24-19(18)20(26)25(12)22-11-13-8-14-10-15(9-13)21(14,2)3/h4-8,11,14-15,24H,9-10H2,1-3H3/b22-11-/t14-,15+/m1/s1.
What are the key properties of 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 346.43 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 5417016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).