(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

C27H29FN4O3 — CID 177173942

IUPAC(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
SMILESCOc1cc2nc(-c3ccc(OC4CNC4)cc3)cc(N3C[C@@H]4CCN(C)C(=O)[C@@H]4C3)c2cc1F
InChIInChI=1S/C27H29FN4O3/c1-31-8-7-17-14-32(15-21(17)27(31)33)25-10-23(30-24-11-26(34-2)22(28)9-20(24)25)16-3-5-18(6-4-16)35-19-12-29-13-19/h3-6,9-11,17,19,21,29H,7-8,12-15H2,1-2H3/t17-,21+/m0/s1
InChIKeyVDGWJYPBQTWPGV-LAUBAEHRSA-N
MW476.55 g/mol
LogP3.31
Rot. Bonds5

About (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

(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 (PubChem CID 177173942) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177173942
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name(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
SMILESCOc1cc2nc(-c3ccc(OC4CNC4)cc3)cc(N3C[C@@H]4CCN(C)C(=O)[C@@H]4C3)c2cc1F
InChIInChI=1S/C27H29FN4O3/c1-31-8-7-17-14-32(15-21(17)27(31)33)25-10-23(30-24-11-26(34-2)22(28)9-20(24)25)16-3-5-18(6-4-16)35-19-12-29-13-19/h3-6,9-11,17,19,21,29H,7-8,12-15H2,1-2H3/t17-,21+/m0/s1
InChIKeyVDGWJYPBQTWPGV-LAUBAEHRSA-N
XLogP3.31
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[4-[(3aS,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]pyrrolidine-1-carboxylate
CID 177173156
N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine
CID 177173749
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
tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 177174210
[1-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
CID 177174104
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
tert-butyl N-(2,2-dimethylpropyl)-N-[2-[[5-[6-fluoro-7-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)quinolin-2-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
CID 177173583
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-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N,N-dimethylethanamine
CID 177173101
7-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]-3-methyl-2λ6-thia-3,7-diazaspiro[4.4]nonane 2,2-dioxide
CID 177173104
2-[6-(azetidin-1-yl)-3-pyridinyl]-4-chloro-6-fluoro-7-methoxyquinoline
CID 177172502

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2nc(-c3ccc(OC4CNC4)cc3)cc(N3C[C@@H]4CCN(C)C(=O)[C@@H]4C3)c2cc1F.
What is the InChIKey of (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?
The InChIKey is VDGWJYPBQTWPGV-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-31-8-7-17-14-32(15-21(17)27(31)33)25-10-23(30-24-11-26(34-2)22(28)9-20(24)25)16-3-5-18(6-4-16)35-19-12-29-13-19/h3-6,9-11,17,19,21,29H,7-8,12-15H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177173942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).