(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide

C18H23ClN2O2 — CID 98501890

IUPAC(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide
SMILESCOc1ccc(N(C)C(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cn1
InChIInChI=1S/C18H23ClN2O2/c1-21(14-3-4-15(23-2)20-10-14)16(22)17-6-12-5-13(7-17)9-18(19,8-12)11-17/h3-4,10,12-13H,5-9,11H2,1-2H3/t12-,13-,17?,18?/m1/s1
InChIKeyAIAAXXFSMZJCEX-LGBHXNNWSA-N
MW334.85 g/mol
LogP3.63
Rot. Bonds3

About (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide

(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide (PubChem CID 98501890) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide
PubChem CID98501890
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide
SMILESCOc1ccc(N(C)C(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cn1
InChIInChI=1S/C18H23ClN2O2/c1-21(14-3-4-15(23-2)20-10-14)16(22)17-6-12-5-13(7-17)9-18(19,8-12)11-17/h3-4,10,12-13H,5-9,11H2,1-2H3/t12-,13-,17?,18?/m1/s1
InChIKeyAIAAXXFSMZJCEX-LGBHXNNWSA-N
XLogP3.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide (CID 98501890) is (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide is COc1ccc(N(C)C(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cn1.
What is the InChIKey of (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide?
The InChIKey is AIAAXXFSMZJCEX-LGBHXNNWSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-21(14-3-4-15(23-2)20-10-14)16(22)17-6-12-5-13(7-17)9-18(19,8-12)11-17/h3-4,10,12-13H,5-9,11H2,1-2H3/t12-,13-,17?,18?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide?
(5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide has a molecular weight of 334.85 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-(6-methoxy-3-pyridinyl)-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 98501890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).