3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate

C29H22N5O6- — CID 7102670

IUPAC3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate
SMILESCOc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C29H23N5O6/c1-32-24-25(33(2)29(38)34(3)26(24)35)31-28(32)40-21-12-10-16(13-22(21)39-4)20-14-18(27(36)37)23-17-8-6-5-7-15(17)9-11-19(23)30-20/h5-14H,1-4H3,(H,36,37)/p-1
InChIKeyRBCIGNOERDIOIY-UHFFFAOYSA-M
MW536.52 g/mol
LogP2.50
Rot. Bonds5

About 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate

3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate (PubChem CID 7102670) has the molecular formula C29H22N5O6- and a molecular weight of 536.52 g/mol. Its IUPAC name is 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate.

Molecular Properties

Compound Name3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate
PubChem CID7102670
Molecular FormulaC29H22N5O6-
Molecular Weight536.52 g/mol
Exact Mass536.16
IUPAC Name3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate
SMILESCOc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C29H23N5O6/c1-32-24-25(33(2)29(38)34(3)26(24)35)31-28(32)40-21-12-10-16(13-22(21)39-4)20-14-18(27(36)37)23-17-8-6-5-7-15(17)9-11-19(23)30-20/h5-14H,1-4H3,(H,36,37)/p-1
InChIKeyRBCIGNOERDIOIY-UHFFFAOYSA-M
XLogP2.50
TPSA133.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate with MolForge

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Related Compounds

3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid
CID 7261584
3-(3-chloro-4,5-diethoxyphenyl)benzo[f]quinoline-1-carboxylate
CID 4520507
8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione
CID 159043728
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate
CID 7139755
2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4745196
3-pyridin-3-ylbenzo[f]quinoline-1-carboxylate
CID 7037984
ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate
CID 3648105
3-(2-chlorophenyl)benzo[f]quinoline-1-carboxylate
CID 4184777
3-(3-methoxy-4-phenylmethoxyphenyl)-1-methylbenzo[f]quinoline
CID 3111565
2-[3-methoxy-4-(2-phenylethoxy)phenyl]-6-methylquinoline-4-carboxylate
CID 7139751
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
3-(1H-indol-3-yl)benzo[f]quinoline-1-carboxylate
CID 4278514

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate?
The IUPAC name of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate (CID 7102670) is 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate.
What is the SMILES notation for 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate?
The canonical SMILES for 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate is COc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate?
The InChIKey is RBCIGNOERDIOIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23N5O6/c1-32-24-25(33(2)29(38)34(3)26(24)35)31-28(32)40-21-12-10-16(13-22(21)39-4)20-14-18(27(36)37)23-17-8-6-5-7-15(17)9-11-19(23)30-20/h5-14H,1-4H3,(H,36,37)/p-1.
What are the key properties of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate?
3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate has a molecular weight of 536.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate is sourced from PubChem (CID 7102670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).