3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

C20H18N4O5 — CID 136815801

IUPAC3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C\c4cc(OC)c(O)c(OC)c4)cnc3c2c1
InChIInChI=1S/C20H18N4O5/c1-27-12-4-5-14-13(8-12)17-18(23-14)20(26)24(10-21-17)22-9-11-6-15(28-2)19(25)16(7-11)29-3/h4-10,23,25H,1-3H3/b22-9-
InChIKeyWERSMFUXBCPYPJ-AFPJDJCSSA-N
MW394.39 g/mol
LogP2.49
Rot. Bonds5

About 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 136815801) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
PubChem CID136815801
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C\c4cc(OC)c(O)c(OC)c4)cnc3c2c1
InChIInChI=1S/C20H18N4O5/c1-27-12-4-5-14-13(8-12)17-18(23-14)20(26)24(10-21-17)22-9-11-6-15(28-2)19(25)16(7-11)29-3/h4-10,23,25H,1-3H3/b22-9-
InChIKeyWERSMFUXBCPYPJ-AFPJDJCSSA-N
XLogP2.49
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135625837
3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 135603234
3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 813615
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135650350
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136792737
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136717929
7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
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-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 2004167

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one (CID 136815801) is 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(/N=C\c4cc(OC)c(O)c(OC)c4)cnc3c2c1.
What is the InChIKey of 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is WERSMFUXBCPYPJ-AFPJDJCSSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-27-12-4-5-14-13(8-12)17-18(23-14)20(26)24(10-21-17)22-9-11-6-15(28-2)19(25)16(7-11)29-3/h4-10,23,25H,1-3H3/b22-9-.
What are the key properties of 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one?
3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 394.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 136815801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).