[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C19H31N5O2 — CID 56871595

IUPAC[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCN1CCc2[nH]nc(C(=O)N3CC[C@@H](N4CCCCCC4)[C@H](O)C3)c2C1
InChIInChI=1S/C19H31N5O2/c1-22-10-6-15-14(12-22)18(21-20-15)19(26)24-11-7-16(17(25)13-24)23-8-4-2-3-5-9-23/h16-17,25H,2-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyHCTRBJWTJHNAND-IAGOWNOFSA-N
MW361.49 g/mol
LogP0.85
Rot. Bonds2

About [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 56871595) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
PubChem CID56871595
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCN1CCc2[nH]nc(C(=O)N3CC[C@@H](N4CCCCCC4)[C@H](O)C3)c2C1
InChIInChI=1S/C19H31N5O2/c1-22-10-6-15-14(12-22)18(21-20-15)19(26)24-11-7-16(17(25)13-24)23-8-4-2-3-5-9-23/h16-17,25H,2-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyHCTRBJWTJHNAND-IAGOWNOFSA-N
XLogP0.85
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 56871595) is [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CN1CCc2[nH]nc(C(=O)N3CC[C@@H](N4CCCCCC4)[C@H](O)C3)c2C1.
What is the InChIKey of [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is HCTRBJWTJHNAND-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-22-10-6-15-14(12-22)18(21-20-15)19(26)24-11-7-16(17(25)13-24)23-8-4-2-3-5-9-23/h16-17,25H,2-13H2,1H3,(H,20,21)/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 361.49 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 56871595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).