2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one

C28H29N5O3 — CID 177173216

IUPAC2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCOc1ccc2c(N3CC4CCNC(=O)C4C3)cc(-c3ccc(OCCn4cccn4)cc3)nc2c1
InChIInChI=1S/C28H29N5O3/c1-35-22-7-8-23-26(15-22)31-25(16-27(23)32-17-20-9-11-29-28(34)24(20)18-32)19-3-5-21(6-4-19)36-14-13-33-12-2-10-30-33/h2-8,10,12,15-16,20,24H,9,11,13-14,17-18H2,1H3,(H,29,34)
InChIKeyWYCXVYODCUXZAH-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.76
Rot. Bonds7

About 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one

2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one (PubChem CID 177173216) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
PubChem CID177173216
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
SMILESCOc1ccc2c(N3CC4CCNC(=O)C4C3)cc(-c3ccc(OCCn4cccn4)cc3)nc2c1
InChIInChI=1S/C28H29N5O3/c1-35-22-7-8-23-26(15-22)31-25(16-27(23)32-17-20-9-11-29-28(34)24(20)18-32)19-3-5-21(6-4-19)36-14-13-33-12-2-10-30-33/h2-8,10,12,15-16,20,24H,9,11,13-14,17-18H2,1H3,(H,29,34)
InChIKeyWYCXVYODCUXZAH-UHFFFAOYSA-N
XLogP3.76
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

2-[7-methoxy-2-[4-[3-(methylamino)propoxy]phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173741
2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173813
(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177173980
[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl] N-methylcarbamate
CID 177173899
2-[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl]ethanamine
CID 177173642
N-cyclopropyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177174261
7-methoxy-2-phenyl-4-piperazin-1-ylquinoline
CID 121237208
1-[7-methoxy-2-[4-[2-(methylamino)propoxy]phenyl]quinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 177173211
(3aS,7aR)-2-[2-[4-(azetidin-3-yloxy)phenyl]-6-fluoro-7-methoxyquinolin-4-yl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 177173942
2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate
CID 177173621
1-[2-(4-methoxyphenoxy)ethyl]pyrimidin-2-one
CID 113226507
2-[4-[4-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173172

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one (CID 177173216) is 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one is COc1ccc2c(N3CC4CCNC(=O)C4C3)cc(-c3ccc(OCCn4cccn4)cc3)nc2c1.
What is the InChIKey of 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
The InChIKey is WYCXVYODCUXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-35-22-7-8-23-26(15-22)31-25(16-27(23)32-17-20-9-11-29-28(34)24(20)18-32)19-3-5-21(6-4-19)36-14-13-33-12-2-10-30-33/h2-8,10,12,15-16,20,24H,9,11,13-14,17-18H2,1H3,(H,29,34).
What are the key properties of 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one?
2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one has a molecular weight of 483.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 177173216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).