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

C25H30N4O3 — CID 25425285

IUPAC8-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
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C\[C@H]4CC=C(CCC=C(C)C)C[C@H]4C)c(=O)[nH]c3c2c1
InChIInChI=1S/C25H30N4O3/c1-15(2)6-5-7-17-8-9-18(16(3)12-17)14-26-29-24(30)23-22(28-25(29)31)20-13-19(32-4)10-11-21(20)27-23/h6,8,10-11,13-14,16,18,27H,5,7,9,12H2,1-4H3,(H,28,31)/b26-14-/t16-,18-/m1/s1
InChIKeyZTMKRAFIEVYSGH-FMHQCXGHSA-N
MW434.54 g/mol
LogP4.73
Rot. Bonds6

About 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

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 (PubChem CID 25425285) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID25425285
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name8-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
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C\[C@H]4CC=C(CCC=C(C)C)C[C@H]4C)c(=O)[nH]c3c2c1
InChIInChI=1S/C25H30N4O3/c1-15(2)6-5-7-17-8-9-18(16(3)12-17)14-26-29-24(30)23-22(28-25(29)31)20-13-19(32-4)10-11-21(20)27-23/h6,8,10-11,13-14,16,18,27H,5,7,9,12H2,1-4H3,(H,28,31)/b26-14-/t16-,18-/m1/s1
InChIKeyZTMKRAFIEVYSGH-FMHQCXGHSA-N
XLogP4.73
TPSA92.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.73
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'}

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Related Compounds

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
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635
3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135650415
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
CID 163330703
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
7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 5423993
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)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6868216
7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6889893
8-fluoro-3-[(E)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2[nH]c3c(=O)n(/N=C\[C@H]4CC=C(CCC=C(C)C)C[C@H]4C)c(=O)[nH]c3c2c1.
What is the InChIKey of 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?
The InChIKey is ZTMKRAFIEVYSGH-FMHQCXGHSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-15(2)6-5-7-17-8-9-18(16(3)12-17)14-26-29-24(30)23-22(28-25(29)31)20-13-19(32-4)10-11-21(20)27-23/h6,8,10-11,13-14,16,18,27H,5,7,9,12H2,1-4H3,(H,28,31)/b26-14-/t16-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25425285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).