(1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide

C23H31ClN2O2 — CID 137436151

IUPAC(1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(N[C@@H]1CCNC[C@H]1O)C12CC3C[C@](c4ccccc4)(C1)C[C@@]2(CCCl)C3
InChIInChI=1S/C23H31ClN2O2/c24-8-7-22-11-16-10-21(14-22,17-4-2-1-3-5-17)15-23(22,12-16)20(28)26-18-6-9-25-13-19(18)27/h1-5,16,18-19,25,27H,6-15H2,(H,26,28)/t16?,18-,19-,21-,22-,23?/m1/s1
InChIKeyQHCZHJFWNYWRQB-WHGXQYHCSA-N
MW402.97 g/mol
LogP2.97
Rot. Bonds5

About (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide

(1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 137436151) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID137436151
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(N[C@@H]1CCNC[C@H]1O)C12CC3C[C@](c4ccccc4)(C1)C[C@@]2(CCCl)C3
InChIInChI=1S/C23H31ClN2O2/c24-8-7-22-11-16-10-21(14-22,17-4-2-1-3-5-17)15-23(22,12-16)20(28)26-18-6-9-25-13-19(18)27/h1-5,16,18-19,25,27H,6-15H2,(H,26,28)/t16?,18-,19-,21-,22-,23?/m1/s1
InChIKeyQHCZHJFWNYWRQB-WHGXQYHCSA-N
XLogP2.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide with MolForge

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Related Compounds

(1R,7R)-7-(2-fluoroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 162525935
(1R,7R)-7-(2-fluoroethyl)-1-phenyl-N-piperazin-1-yltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166908862
(1R,7R)-7-(2-fluoroethyl)-N-[(2R,4S)-2-methylpiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 137436221
(1R,7R)-7-ethyl-N-(4-iminocyclohexyl)-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166908964
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
CID 154906200
benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
CID 69314997
N-[(3R,4S)-3-hydroxypiperidin-4-yl]benzamide
CID 15096814
N-(3-methylpiperidin-4-yl)-1-phenylcyclopentane-1-carboxamide
CID 120555936
N-[(3R,4R)-3-hydroxypiperidin-4-yl]adamantane-1-carboxamide
CID 122566890
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 137436151) is (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide is O=C(N[C@@H]1CCNC[C@H]1O)C12CC3C[C@](c4ccccc4)(C1)C[C@@]2(CCCl)C3.
What is the InChIKey of (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is QHCZHJFWNYWRQB-WHGXQYHCSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c24-8-7-22-11-16-10-21(14-22,17-4-2-1-3-5-17)15-23(22,12-16)20(28)26-18-6-9-25-13-19(18)27/h1-5,16,18-19,25,27H,6-15H2,(H,26,28)/t16?,18-,19-,21-,22-,23?/m1/s1.
What are the key properties of (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide?
(1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 402.97 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-7-(2-chloroethyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 137436151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).