N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide

C30H23FN6O3 — CID 87523775

IUPACN-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1CC(C(=O)NOCC#N)c1ccc(F)cc1
InChIInChI=1S/C30H23FN6O3/c1-37-26-17-34-25-15-27(39-2)21(13-23(30(38)36-40-12-11-32)19-7-9-22(31)10-8-19)14-24(25)28(26)29(35-37)20-5-3-18(16-33)4-6-20/h3-10,14-15,17,23H,12-13H2,1-2H3,(H,36,38)
InChIKeyMVDJJKGHLRIEDH-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.71
Rot. Bonds8

About N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide

N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide (PubChem CID 87523775) has the molecular formula C30H23FN6O3 and a molecular weight of 534.55 g/mol. Its IUPAC name is N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide
PubChem CID87523775
Molecular FormulaC30H23FN6O3
Molecular Weight534.55 g/mol
Exact Mass534.18
IUPAC NameN-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1CC(C(=O)NOCC#N)c1ccc(F)cc1
InChIInChI=1S/C30H23FN6O3/c1-37-26-17-34-25-15-27(39-2)21(13-23(30(38)36-40-12-11-32)19-7-9-22(31)10-8-19)14-24(25)28(26)29(35-37)20-5-3-18(16-33)4-6-20/h3-10,14-15,17,23H,12-13H2,1-2H3,(H,36,38)
InChIKeyMVDJJKGHLRIEDH-UHFFFAOYSA-N
XLogP4.71
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592426
4-[7-methoxy-3-methyl-8-[2-(1,3-thiazol-2-yl)ethyl]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 68635164
4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 56591533
(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide
CID 134400010
(2R)-N-(4-cyanophenyl)-2-[4-(6-fluoroquinolin-4-yl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 175090494
3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)-N-methylbenzamide
CID 68633326
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-phenylbenzonitrile;1-[4-(4-ethylpiperazin-1-yl)phenyl]-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline;3-fluoro-4-(7-methoxy-3-methyl-8-pyridin-3-ylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile;1-(2-fluorophenyl)-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline
CID 159376281
[1-[2-fluoro-4-(methylamino)phenyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl] trifluoromethanesulfonate
CID 162589945
5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile
CID 44595762
4-[7-[2-(dimethylamino)ethoxy]-8-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]cyclohexa-1,3-diene-1-carbonitrile
CID 123667194
N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide
CID 70309035
4-(3-methoxy-2-pyridinyl)benzonitrile
CID 67291948

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide?
The IUPAC name of N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide (CID 87523775) is N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide?
The canonical SMILES for N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1CC(C(=O)NOCC#N)c1ccc(F)cc1.
What is the InChIKey of N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide?
The InChIKey is MVDJJKGHLRIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O3/c1-37-26-17-34-25-15-27(39-2)21(13-23(30(38)36-40-12-11-32)19-7-9-22(31)10-8-19)14-24(25)28(26)29(35-37)20-5-3-18(16-33)4-6-20/h3-10,14-15,17,23H,12-13H2,1-2H3,(H,36,38).
What are the key properties of N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide?
N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide has a molecular weight of 534.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethoxy)-3-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]-2-(4-fluorophenyl)propanamide is sourced from PubChem (CID 87523775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).