(1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide

C19H27N3O3 — CID 129430196

IUPAC(1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
SMILESCCCCOc1ncccc1CNC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@H]3O
InChIInChI=1S/C19H27N3O3/c1-2-3-7-25-18-12(5-4-6-20-18)10-21-19(24)22-11-14-8-13-9-15(14)16(22)17(13)23/h4-6,13-17,23H,2-3,7-11H2,1H3,(H,21,24)/t13-,14-,15+,16+,17-/m0/s1
InChIKeyVBJHAALUBFBRDS-SIRPWMCASA-N
MW345.44 g/mol
LogP2.17
Rot. Bonds6

About (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide

(1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide (PubChem CID 129430196) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
PubChem CID129430196
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
SMILESCCCCOc1ncccc1CNC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@H]3O
InChIInChI=1S/C19H27N3O3/c1-2-3-7-25-18-12(5-4-6-20-18)10-21-19(24)22-11-14-8-13-9-15(14)16(22)17(13)23/h4-6,13-17,23H,2-3,7-11H2,1H3,(H,21,24)/t13-,14-,15+,16+,17-/m0/s1
InChIKeyVBJHAALUBFBRDS-SIRPWMCASA-N
XLogP2.17
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-N-[(4-methyl-3-pyridinyl)methyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 132362477
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 51092807
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 51092808
2-[(2-Methoxy-4-pyridinyl)oxy]-4-azatricyclo[4.2.1.03,7]nonane
CID 112747585
N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 121525705
(1S,2R,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 129430194
(1S,2S,3S,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 129430195
(1S,2R,3S,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 129430197
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 133690364
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 133690365
4-[(2-Pyridin-3-yloxyphenyl)methyl]-4-azatricyclo[4.2.1.03,7]nonan-2-ol
CID 167787720

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The IUPAC name of (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide (CID 129430196) is (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide.
What is the SMILES notation for (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The canonical SMILES for (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide is CCCCOc1ncccc1CNC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@H]3O.
What is the InChIKey of (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The InChIKey is VBJHAALUBFBRDS-SIRPWMCASA-N. The full InChI is InChI=1S/C19H27N3O3/c1-2-3-7-25-18-12(5-4-6-20-18)10-21-19(24)22-11-14-8-13-9-15(14)16(22)17(13)23/h4-6,13-17,23H,2-3,7-11H2,1H3,(H,21,24)/t13-,14-,15+,16+,17-/m0/s1.
What are the key properties of (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
(1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R,7R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide is sourced from PubChem (CID 129430196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).