(4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C18H26N2O — CID 102678980

IUPAC(4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccc2c(c1)C(N1C[C@@H]3CCCN[C@@H]3C1)CCC2
InChIInChI=1S/C18H26N2O/c1-21-15-8-7-13-4-2-6-18(16(13)10-15)20-11-14-5-3-9-19-17(14)12-20/h7-8,10,14,17-19H,2-6,9,11-12H2,1H3/t14-,17+,18?/m0/s1
InChIKeyFPXVKFPSQDQSQV-ZGRMHCKUSA-N
MW286.42 g/mol
LogP2.76
Rot. Bonds2

About (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678980) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678980
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccc2c(c1)C(N1C[C@@H]3CCCN[C@@H]3C1)CCC2
InChIInChI=1S/C18H26N2O/c1-21-15-8-7-13-4-2-6-18(16(13)10-15)20-11-14-5-3-9-19-17(14)12-20/h7-8,10,14,17-19H,2-6,9,11-12H2,1H3/t14-,17+,18?/m0/s1
InChIKeyFPXVKFPSQDQSQV-ZGRMHCKUSA-N
XLogP2.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678805
(4aS,7aS)-6-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678936
(4aS,7aS)-6-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678925
(4aR,10bS)-9-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 67194889
1-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]ethanamine
CID 103975778
(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678811
(3S,8S)-16-methoxy-4-azatricyclo[12.4.0.03,8]octadeca-1(14),15,17-triene
CID 155392745
(2S,7S)-14-methoxy-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
CID 3068861
(9aS)-6-methoxy-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 58294510
[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]methanamine
CID 79248149
1-[7-(deuteriomethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine;ethane
CID 91603209
6-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682194

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678980) is (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is COc1ccc2c(c1)C(N1C[C@@H]3CCCN[C@@H]3C1)CCC2.
What is the InChIKey of (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is FPXVKFPSQDQSQV-ZGRMHCKUSA-N. The full InChI is InChI=1S/C18H26N2O/c1-21-15-8-7-13-4-2-6-18(16(13)10-15)20-11-14-5-3-9-19-17(14)12-20/h7-8,10,14,17-19H,2-6,9,11-12H2,1H3/t14-,17+,18?/m0/s1.
What are the key properties of (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 286.42 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).