(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C21H23N3O2 — CID 97493190

IUPAC(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccccc1C(=O)N1CC[C@@]2(C[C@H]2C(=O)NCc2ccncc2)C1
InChIInChI=1S/C21H23N3O2/c1-15-4-2-3-5-17(15)20(26)24-11-8-21(14-24)12-18(21)19(25)23-13-16-6-9-22-10-7-16/h2-7,9-10,18H,8,11-14H2,1H3,(H,23,25)/t18-,21+/m0/s1
InChIKeyRVYVIMKUYCMOON-GHTZIAJQSA-N
MW349.43 g/mol
LogP2.56
Rot. Bonds4

About (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97493190) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97493190
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccccc1C(=O)N1CC[C@@]2(C[C@H]2C(=O)NCc2ccncc2)C1
InChIInChI=1S/C21H23N3O2/c1-15-4-2-3-5-17(15)20(26)24-11-8-21(14-24)12-18(21)19(25)23-13-16-6-9-22-10-7-16/h2-7,9-10,18H,8,11-14H2,1H3,(H,23,25)/t18-,21+/m0/s1
InChIKeyRVYVIMKUYCMOON-GHTZIAJQSA-N
XLogP2.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-5-(2-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492673
5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131638456
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778370
5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842369
(2S,3R)-5-(4-chlorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492682
8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821032
5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842401
N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131645501
(2R,3R)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492749
1-[(4-chlorophenyl)methyl]-3-[6-(2-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834836
(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492720
6-[(3-phenoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126466559

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97493190) is (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is Cc1ccccc1C(=O)N1CC[C@@]2(C[C@H]2C(=O)NCc2ccncc2)C1.
What is the InChIKey of (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is RVYVIMKUYCMOON-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-4-2-3-5-17(15)20(26)24-11-8-21(14-24)12-18(21)19(25)23-13-16-6-9-22-10-7-16/h2-7,9-10,18H,8,11-14H2,1H3,(H,23,25)/t18-,21+/m0/s1.
What are the key properties of (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97493190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).