(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C20H29N5 — CID 97460201

IUPAC(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3ccccn3)CC[C@@H]21
InChIInChI=1S/C20H29N5/c1-16(2)25-19(15-24-10-5-9-22-24)12-17-13-23(11-7-20(17)25)14-18-6-3-4-8-21-18/h3-6,8-10,16-17,19-20H,7,11-15H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyOGEKAJRJTFCGIR-HOJAQTOUSA-N
MW339.49 g/mol
LogP2.65
Rot. Bonds5

About (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 97460201) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID97460201
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3ccccn3)CC[C@@H]21
InChIInChI=1S/C20H29N5/c1-16(2)25-19(15-24-10-5-9-22-24)12-17-13-23(11-7-20(17)25)14-18-6-3-4-8-21-18/h3-6,8-10,16-17,19-20H,7,11-15H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyOGEKAJRJTFCGIR-HOJAQTOUSA-N
XLogP2.65
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 97460201) is (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3ccccn3)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is OGEKAJRJTFCGIR-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H29N5/c1-16(2)25-19(15-24-10-5-9-22-24)12-17-13-23(11-7-20(17)25)14-18-6-3-4-8-21-18/h3-6,8-10,16-17,19-20H,7,11-15H2,1-2H3/t17-,19+,20+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 339.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 97460201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).