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

C21H24N4O3 — CID 92526057

IUPAC7-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
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C\[C@H]3[C@@H](C)C=C(C)C[C@@H]3C)c(=O)[nH]c12
InChIInChI=1S/C21H24N4O3/c1-11-7-12(2)16(13(3)8-11)10-22-25-20(26)19-18(24-21(25)27)15-6-5-14(28-4)9-17(15)23-19/h5-7,9-10,12-13,16,23H,8H2,1-4H3,(H,24,27)/b22-10+/t12-,13-,16-/m0/s1
InChIKeyHSDNTQVKHHCNKZ-DOPUNYGQSA-N
MW380.45 g/mol
LogP3.25
Rot. Bonds3

About 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

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 (PubChem CID 92526057) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID92526057
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name7-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
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C\[C@H]3[C@@H](C)C=C(C)C[C@@H]3C)c(=O)[nH]c12
InChIInChI=1S/C21H24N4O3/c1-11-7-12(2)16(13(3)8-11)10-22-25-20(26)19-18(24-21(25)27)15-6-5-14(28-4)9-17(15)23-19/h5-7,9-10,12-13,16,23H,8H2,1-4H3,(H,24,27)/b22-10+/t12-,13-,16-/m0/s1
InChIKeyHSDNTQVKHHCNKZ-DOPUNYGQSA-N
XLogP3.25
TPSA92.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
8-methoxy-3-[(2,4,6-trimethylcyclohex-3-en-1-yl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 3730076
7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 5423993
7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6868216
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6889893
8-methoxy-3-[(Z)-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 25425285
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 6890373
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
CID 163330703
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)[nH]c1c(=O)n(/N=C\[C@H]3[C@@H](C)C=C(C)C[C@@H]3C)c(=O)[nH]c12.
What is the InChIKey of 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?
The InChIKey is HSDNTQVKHHCNKZ-DOPUNYGQSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-11-7-12(2)16(13(3)8-11)10-22-25-20(26)19-18(24-21(25)27)15-6-5-14(28-4)9-17(15)23-19/h5-7,9-10,12-13,16,23H,8H2,1-4H3,(H,24,27)/b22-10+/t12-,13-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 380.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92526057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).