(1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide

C18H31N3O2 — CID 129430173

IUPAC(1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
SMILESC[C@H](CN1CCCCCC1)NC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@H]3O
InChIInChI=1S/C18H31N3O2/c1-12(10-20-6-4-2-3-5-7-20)19-18(23)21-11-14-8-13-9-15(14)16(21)17(13)22/h12-17,22H,2-11H2,1H3,(H,19,23)/t12-,13+,14+,15-,16-,17-/m1/s1
InChIKeyOVNZCTJFHXEKPA-VCCANDMLSA-N
MW321.47 g/mol
LogP1.66
Rot. Bonds3

About (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide

(1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide (PubChem CID 129430173) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
PubChem CID129430173
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
SMILESC[C@H](CN1CCCCCC1)NC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@H]3O
InChIInChI=1S/C18H31N3O2/c1-12(10-20-6-4-2-3-5-7-20)19-18(23)21-11-14-8-13-9-15(14)16(21)17(13)22/h12-17,22H,2-11H2,1H3,(H,19,23)/t12-,13+,14+,15-,16-,17-/m1/s1
InChIKeyOVNZCTJFHXEKPA-VCCANDMLSA-N
XLogP1.66
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide with MolForge

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Related Compounds

N-(1-piperidin-1-ylpropan-2-yl)azepane-1-carboxamide
CID 115583840
N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115579823
N-tert-butyl-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 114247391
3-hydroxy-N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 78892643
N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115590525
3-methyl-1-(1-piperidin-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782109
4-methyl-N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115583839
2-methyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 60577595
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
2-(methylamino)-N-(1-piperidin-1-ylpropan-2-yl)acetamide
CID 43695360
4-hydroxy-N-(1-pyrrolidin-1-ylpropan-2-yl)pentanamide
CID 79192946
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-(1-piperidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 78892011

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The IUPAC name of (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide (CID 129430173) is (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide.
What is the SMILES notation for (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The canonical SMILES for (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide is C[C@H](CN1CCCCCC1)NC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@H]3O.
What is the InChIKey of (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The InChIKey is OVNZCTJFHXEKPA-VCCANDMLSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-12(10-20-6-4-2-3-5-7-20)19-18(23)21-11-14-8-13-9-15(14)16(21)17(13)22/h12-17,22H,2-11H2,1H3,(H,19,23)/t12-,13+,14+,15-,16-,17-/m1/s1.
What are the key properties of (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
(1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R,7R)-N-[(2R)-1-(azepan-1-yl)propan-2-yl]-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide is sourced from PubChem (CID 129430173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).