9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol

C37H28FN3O3 — CID 90982030

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ncccc1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C37H28FN3O3/c1-43-36-29(15-9-21-40-36)31-28-14-8-20-39-33(28)35(44-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26)32-30(31)23-41(37(32)42)22-24-16-18-27(38)19-17-24/h2-21,23,34,42H,22H2,1H3
InChIKeyRTPVJYLNNYIONS-UHFFFAOYSA-N
MW581.65 g/mol
LogP8.32
Rot. Bonds8

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 90982030) has the molecular formula C37H28FN3O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol
PubChem CID90982030
Molecular FormulaC37H28FN3O3
Molecular Weight581.65 g/mol
Exact Mass581.21
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ncccc1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C37H28FN3O3/c1-43-36-29(15-9-21-40-36)31-28-14-8-20-39-33(28)35(44-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26)32-30(31)23-41(37(32)42)22-24-16-18-27(38)19-17-24/h2-21,23,34,42H,22H2,1H3
InChIKeyRTPVJYLNNYIONS-UHFFFAOYSA-N
XLogP8.32
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol with MolForge

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Related Compounds

7-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}-5-[(propan-2-yloxy)methyl]quinolin-8-ol
CID 16012813
5-(Ethoxymethyl)-7-{[4-(2-methoxyphenyl)piperazin-1-YL]methyl}quinolin-8-OL
CID 16012796
7-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}-5-(propoxymethyl)quinolin-8-ol
CID 16012810
5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
5-[(5-Methoxy-2-methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977618
5-[(4-Propan-2-ylphenyl)methoxymethyl]-7-quinolin-4-ylquinolin-8-ol
CID 164612241
Quinolinium, 6-ethoxy-2-[2-(8-hydroxy-5-methyl-7-quinolyl)vinyl]-1-methyl-iodide
CID 135488971
7-(2-(6-Ethoxy-1-methyl-1lambda(5)-quinolin-2-yl)vinyl)-5-methyl-8-quinolinol
CID 135429829
7-(2-(6-Ethoxy-1-methyl-15-quinolin-2-yl)vinyl)-5-methyl-8-quinolinol
CID 494058
5-[[(8-Methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
CID 46881039
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
CID 135534477
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135485442

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol (CID 90982030) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol is COc1ncccc1-c1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is RTPVJYLNNYIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28FN3O3/c1-43-36-29(15-9-21-40-36)31-28-14-8-20-39-33(28)35(44-34(25-10-4-2-5-11-25)26-12-6-3-7-13-26)32-30(31)23-41(37(32)42)22-24-16-18-27(38)19-17-24/h2-21,23,34,42H,22H2,1H3.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 581.65 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 90982030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).