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

C18H27N3 — CID 106820720

IUPAC(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(N2CCC(N3C[C@@H]4CCCN[C@@H]4C3)CC2)cc1
InChIInChI=1S/C18H27N3/c1-2-6-16(7-3-1)20-11-8-17(9-12-20)21-13-15-5-4-10-19-18(15)14-21/h1-3,6-7,15,17-19H,4-5,8-14H2/t15-,18+/m0/s1
InChIKeyIGEWXGBBKGRVEQ-MAUKXSAKSA-N
MW285.43 g/mol
LogP2.34
Rot. Bonds2

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

(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 106820720) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID106820720
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(N2CCC(N3C[C@@H]4CCCN[C@@H]4C3)CC2)cc1
InChIInChI=1S/C18H27N3/c1-2-6-16(7-3-1)20-11-8-17(9-12-20)21-13-15-5-4-10-19-18(15)14-21/h1-3,6-7,15,17-19H,4-5,8-14H2/t15-,18+/m0/s1
InChIKeyIGEWXGBBKGRVEQ-MAUKXSAKSA-N
XLogP2.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 133111806
4-(azetidin-1-yl)-1-phenylpiperidine
CID 174605037
6-(1-methylazepan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678465
1-(1-phenylpiperidin-4-yl)piperazine
CID 2737157
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678235
6-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678482
(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887131
6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678719
(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 154823989
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
CID 102678774
6-(3,4-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678314

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 106820720) is (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1ccc(N2CCC(N3C[C@@H]4CCCN[C@@H]4C3)CC2)cc1.
What is the InChIKey of (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is IGEWXGBBKGRVEQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-6-16(7-3-1)20-11-8-17(9-12-20)21-13-15-5-4-10-19-18(15)14-21/h1-3,6-7,15,17-19H,4-5,8-14H2/t15-,18+/m0/s1.
What are the key properties of (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 285.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 106820720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).