3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine

C13H21N3 — CID 176569883

IUPAC3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@H]1C=C(C2CN=C3NCCCC32)CCN1
InChIInChI=1S/C13H21N3/c1-9-7-10(4-6-14-9)12-8-16-13-11(12)3-2-5-15-13/h7,9,11-12,14H,2-6,8H2,1H3,(H,15,16)/t9-,11?,12?/m0/s1
InChIKeyYTVYZSWIFYZEMT-GCVQQVDUSA-N
MW219.33 g/mol
LogP1.32
Rot. Bonds1

About 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine

3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine (PubChem CID 176569883) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine
PubChem CID176569883
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@H]1C=C(C2CN=C3NCCCC32)CCN1
InChIInChI=1S/C13H21N3/c1-9-7-10(4-6-14-9)12-8-16-13-11(12)3-2-5-15-13/h7,9,11-12,14H,2-6,8H2,1H3,(H,15,16)/t9-,11?,12?/m0/s1
InChIKeyYTVYZSWIFYZEMT-GCVQQVDUSA-N
XLogP1.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine (CID 176569883) is 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine is C[C@H]1C=C(C2CN=C3NCCCC32)CCN1.
What is the InChIKey of 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine?
The InChIKey is YTVYZSWIFYZEMT-GCVQQVDUSA-N. The full InChI is InChI=1S/C13H21N3/c1-9-7-10(4-6-14-9)12-8-16-13-11(12)3-2-5-15-13/h7,9,11-12,14H,2-6,8H2,1H3,(H,15,16)/t9-,11?,12?/m0/s1.
What are the key properties of 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine?
3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine has a molecular weight of 219.33 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 176569883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).