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

C18H26N4S — CID 127021132

IUPAC(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCc1ccc(CN2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)s1
InChIInChI=1S/C18H26N4S/c1-14-4-5-17(23-14)13-21-9-6-18-15(11-21)10-16(20(18)2)12-22-8-3-7-19-22/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3/t15-,16?,18+/m1/s1
InChIKeyIJKGATOSEBLPIP-AGPBCMBSSA-N
MW330.50 g/mol
LogP2.85
Rot. Bonds4

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

(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 127021132) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID127021132
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCc1ccc(CN2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)s1
InChIInChI=1S/C18H26N4S/c1-14-4-5-17(23-14)13-21-9-6-18-15(11-21)10-16(20(18)2)12-22-8-3-7-19-22/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3/t15-,16?,18+/m1/s1
InChIKeyIJKGATOSEBLPIP-AGPBCMBSSA-N
XLogP2.85
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-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 (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 127021132) is (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is Cc1ccc(CN2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)s1.
What is the InChIKey of (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is IJKGATOSEBLPIP-AGPBCMBSSA-N. The full InChI is InChI=1S/C18H26N4S/c1-14-4-5-17(23-14)13-21-9-6-18-15(11-21)10-16(20(18)2)12-22-8-3-7-19-22/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3/t15-,16?,18+/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 330.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 127021132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).