(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide

C21H24N4O2 — CID 97492720

IUPAC(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1
InChIInChI=1S/C21H24N4O2/c1-15-4-6-17(7-5-15)24-20(27)25-10-8-21(14-25)11-18(21)19(26)23-13-16-3-2-9-22-12-16/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,23,26)(H,24,27)/t18-,21-/m1/s1
InChIKeyGHQMQWRFAXXBFO-WIYYLYMNSA-N
MW364.45 g/mol
LogP2.95
Rot. Bonds4

About (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide

(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide (PubChem CID 97492720) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
PubChem CID97492720
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1
InChIInChI=1S/C21H24N4O2/c1-15-4-6-17(7-5-15)24-20(27)25-10-8-21(14-25)11-18(21)19(26)23-13-16-3-2-9-22-12-16/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,23,26)(H,24,27)/t18-,21-/m1/s1
InChIKeyGHQMQWRFAXXBFO-WIYYLYMNSA-N
XLogP2.95
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646109
(2R,3R)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492653
(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492655
(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492729
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
(2S,3S)-5-(2-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492673
(2S,3R)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492570
(2S,3S)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492569
(2R,3S)-N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide
CID 97396668
(2S,3R)-5-(4-chlorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492682

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The IUPAC name of (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide (CID 97492720) is (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide.
What is the SMILES notation for (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The canonical SMILES for (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide is Cc1ccc(NC(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1.
What is the InChIKey of (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The InChIKey is GHQMQWRFAXXBFO-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-4-6-17(7-5-15)24-20(27)25-10-8-21(14-25)11-18(21)19(26)23-13-16-3-2-9-22-12-16/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,23,26)(H,24,27)/t18-,21-/m1/s1.
What are the key properties of (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide is sourced from PubChem (CID 97492720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).