8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C21H24N4O2 — CID 3730076

IUPAC8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(N=CC4C(C)C=C(C)CC4C)cnc3c2c1
InChIInChI=1S/C21H24N4O2/c1-12-7-13(2)17(14(3)8-12)10-23-25-11-22-19-16-9-15(27-4)5-6-18(16)24-20(19)21(25)26/h5-7,9-11,13-14,17,24H,8H2,1-4H3
InChIKeyQTBQTTBAAXXJAQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.96
Rot. Bonds3

About 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3730076) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3730076
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(N=CC4C(C)C=C(C)CC4C)cnc3c2c1
InChIInChI=1S/C21H24N4O2/c1-12-7-13(2)17(14(3)8-12)10-23-25-11-22-19-16-9-15(27-4)5-6-18(16)24-20(19)21(25)26/h5-7,9-11,13-14,17,24H,8H2,1-4H3
InChIKeyQTBQTTBAAXXJAQ-UHFFFAOYSA-N
XLogP3.96
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 813615
3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 135603234
7-methoxy-3-[(Z)-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 92526057
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665
3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136815801
8-methyl-3-[(Z)-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 7368056
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135625837
7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 2004167
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136792737

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 3730076) is 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(N=CC4C(C)C=C(C)CC4C)cnc3c2c1.
What is the InChIKey of 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is QTBQTTBAAXXJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12-7-13(2)17(14(3)8-12)10-23-25-11-22-19-16-9-15(27-4)5-6-18(16)24-20(19)21(25)26/h5-7,9-11,13-14,17,24H,8H2,1-4H3.
What are the key properties of 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 364.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3730076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).