(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H32N2 — CID 102678760

IUPAC(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)C1CCCCC1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H32N2/c1-17(2,3)14-8-4-5-9-16(14)19-11-13-7-6-10-18-15(13)12-19/h13-16,18H,4-12H2,1-3H3/t13-,14?,15+,16?/m0/s1
InChIKeyPKTNTRZSLXUTCJ-JWMHWRSXSA-N
MW264.46 g/mol
LogP3.28
Rot. Bonds1

About (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678760) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678760
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)C1CCCCC1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H32N2/c1-17(2,3)14-8-4-5-9-16(14)19-11-13-7-6-10-18-15(13)12-19/h13-16,18H,4-12H2,1-3H3/t13-,14?,15+,16?/m0/s1
InChIKeyPKTNTRZSLXUTCJ-JWMHWRSXSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678711
6-(2-methyloxolan-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678414
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
6-(5-methyl-2-propan-2-ylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678237
(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
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682962
(4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678939
(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
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678235
6-(3,4-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678314
6-(2,2-dimethylcyclopentyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678540
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-phenylpropan-2-ol
CID 102682067

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678760) is (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)(C)C1CCCCC1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is PKTNTRZSLXUTCJ-JWMHWRSXSA-N. The full InChI is InChI=1S/C17H32N2/c1-17(2,3)14-8-4-5-9-16(14)19-11-13-7-6-10-18-15(13)12-19/h13-16,18H,4-12H2,1-3H3/t13-,14?,15+,16?/m0/s1.
What are the key properties of (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 264.46 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).