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

C20H28N2O3 — CID 129430143

IUPAC(1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
SMILESCCCOc1cccc(CCNC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)c1
InChIInChI=1S/C20H28N2O3/c1-2-8-25-16-5-3-4-13(9-16)6-7-21-20(24)22-12-15-10-14-11-17(15)18(22)19(14)23/h3-5,9,14-15,17-19,23H,2,6-8,10-12H2,1H3,(H,21,24)/t14-,15-,17+,18-,19-/m0/s1
InChIKeyJCTSVNYXNDDHKV-AEIBSFOJSA-N
MW344.46 g/mol
LogP2.43
Rot. Bonds6

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

(1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide (PubChem CID 129430143) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
PubChem CID129430143
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
SMILESCCCOc1cccc(CCNC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)c1
InChIInChI=1S/C20H28N2O3/c1-2-8-25-16-5-3-4-13(9-16)6-7-21-20(24)22-12-15-10-14-11-17(15)18(22)19(14)23/h3-5,9,14-15,17-19,23H,2,6-8,10-12H2,1H3,(H,21,24)/t14-,15-,17+,18-,19-/m0/s1
InChIKeyJCTSVNYXNDDHKV-AEIBSFOJSA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The IUPAC name of (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide (CID 129430143) is (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide.
What is the SMILES notation for (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The canonical SMILES for (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide is CCCOc1cccc(CCNC(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)c1.
What is the InChIKey of (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
The InChIKey is JCTSVNYXNDDHKV-AEIBSFOJSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-8-25-16-5-3-4-13(9-16)6-7-21-20(24)22-12-15-10-14-11-17(15)18(22)19(14)23/h3-5,9,14-15,17-19,23H,2,6-8,10-12H2,1H3,(H,21,24)/t14-,15-,17+,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide?
(1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7R)-2-hydroxy-N-[2-(3-propoxyphenyl)ethyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide is sourced from PubChem (CID 129430143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).