5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C20H20ClN3O2 — CID 131638456

IUPAC5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(NCc1ccncc1)C1CC12CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H20ClN3O2/c21-16-3-1-15(2-4-16)19(26)24-10-7-20(13-24)11-17(20)18(25)23-12-14-5-8-22-9-6-14/h1-6,8-9,17H,7,10-13H2,(H,23,25)
InChIKeyKRNIJQXACNWHKT-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.90
Rot. Bonds4

About 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 131638456) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID131638456
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(NCc1ccncc1)C1CC12CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H20ClN3O2/c21-16-3-1-15(2-4-16)19(26)24-10-7-20(13-24)11-17(20)18(25)23-12-14-5-8-22-9-6-14/h1-6,8-9,17H,7,10-13H2,(H,23,25)
InChIKeyKRNIJQXACNWHKT-UHFFFAOYSA-N
XLogP2.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-5-(4-chlorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492682
5-(4-chlorobenzoyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131662437
(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493190
(2S,3R)-5-(4-chlorobenzoyl)-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492548
5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844314
5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842401
5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842369
6-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463249
(2R)-N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42210163
8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821032
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778370
(2R)-6-[4-(4-fluorophenyl)benzoyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26282918

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 131638456) is 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is O=C(NCc1ccncc1)C1CC12CCN(C(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is KRNIJQXACNWHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-16-3-1-15(2-4-16)19(26)24-10-7-20(13-24)11-17(20)18(25)23-12-14-5-8-22-9-6-14/h1-6,8-9,17H,7,10-13H2,(H,23,25).
What are the key properties of 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 131638456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).