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

C27H32N4O3 — CID 177173741

IUPAC2-[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
SMILESCNCCCOc1ccc(-c2cc(N3CC4CCNC(=O)C4C3)c3ccc(OC)cc3n2)cc1
InChIInChI=1S/C27H32N4O3/c1-28-11-3-13-34-20-6-4-18(5-7-20)24-15-26(22-9-8-21(33-2)14-25(22)30-24)31-16-19-10-12-29-27(32)23(19)17-31/h4-9,14-15,19,23,28H,3,10-13,16-17H2,1-2H3,(H,29,32)
InChIKeyXNOJJNQJIBQVAP-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.47
Rot. Bonds8

About 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

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 (PubChem CID 177173741) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177173741
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-[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
SMILESCNCCCOc1ccc(-c2cc(N3CC4CCNC(=O)C4C3)c3ccc(OC)cc3n2)cc1
InChIInChI=1S/C27H32N4O3/c1-28-11-3-13-34-20-6-4-18(5-7-20)24-15-26(22-9-8-21(33-2)14-25(22)30-24)31-16-19-10-12-29-27(32)23(19)17-31/h4-9,14-15,19,23,28H,3,10-13,16-17H2,1-2H3,(H,29,32)
InChIKeyXNOJJNQJIBQVAP-UHFFFAOYSA-N
XLogP3.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
1-[7-methoxy-2-[4-[2-(methylamino)propoxy]phenyl]quinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 177173211
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
2-[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine;ethane;molecular hydrogen
CID 177173416
1-[[4-[4-(6-azaspiro[3.4]octan-6-yl)-7-methoxyquinolin-2-yl]phenoxy]methyl]-N-methylcyclopropan-1-amine;molecular hydrogen
CID 177173257
7-methoxy-2-phenyl-4-piperazin-1-ylquinoline
CID 121237208
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCCOc1ccc(-c2cc(N3CC4CCNC(=O)C4C3)c3ccc(OC)cc3n2)cc1.
What is the InChIKey of 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?
The InChIKey is XNOJJNQJIBQVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-28-11-3-13-34-20-6-4-18(5-7-20)24-15-26(22-9-8-21(33-2)14-25(22)30-24)31-16-19-10-12-29-27(32)23(19)17-31/h4-9,14-15,19,23,28H,3,10-13,16-17H2,1-2H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 460.58 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177173741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).