(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

C18H26N2 — CID 102678925

IUPAC(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
SMILESc1ccc2c(c1)CCCCC2N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C18H26N2/c1-3-9-16-14(6-1)7-2-4-10-18(16)20-12-15-8-5-11-19-17(15)13-20/h1,3,6,9,15,17-19H,2,4-5,7-8,10-13H2/t15-,17+,18?/m0/s1
InChIKeySRVKJPVFCJKWFB-CTDRKSARSA-N
MW270.42 g/mol
LogP3.14
Rot. Bonds1

About (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

(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 (PubChem CID 102678925) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102678925
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name(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
SMILESc1ccc2c(c1)CCCCC2N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C18H26N2/c1-3-9-16-14(6-1)7-2-4-10-18(16)20-12-15-8-5-11-19-17(15)13-20/h1,3,6,9,15,17-19H,2,4-5,7-8,10-13H2/t15-,17+,18?/m0/s1
InChIKeySRVKJPVFCJKWFB-CTDRKSARSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678980
(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-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678811
3,7-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316740
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682962
(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636306
5-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperidin-3-amine
CID 79987341
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316741
2-(1,2,3,4-tetrahydronaphthalen-1-yl)azepane
CID 55111676
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
3-cyclohexyl-1-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 107854036

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc2c(c1)CCCCC2N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is SRVKJPVFCJKWFB-CTDRKSARSA-N. The full InChI is InChI=1S/C18H26N2/c1-3-9-16-14(6-1)7-2-4-10-18(16)20-12-15-8-5-11-19-17(15)13-20/h1,3,6,9,15,17-19H,2,4-5,7-8,10-13H2/t15-,17+,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 270.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102678925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).