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

C22H26N4O2 — CID 97492729

IUPAC(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESCCc1cccc(NC(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3cccnc3)C2)c1
InChIInChI=1S/C22H26N4O2/c1-2-16-5-3-7-18(11-16)25-21(28)26-10-8-22(15-26)12-19(22)20(27)24-14-17-6-4-9-23-13-17/h3-7,9,11,13,19H,2,8,10,12,14-15H2,1H3,(H,24,27)(H,25,28)/t19-,22-/m0/s1
InChIKeyZWKVBHJHLJZSJY-UGKGYDQZSA-N
MW378.48 g/mol
LogP3.20
Rot. Bonds5

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

(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide (PubChem CID 97492729) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
PubChem CID97492729
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESCCc1cccc(NC(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3cccnc3)C2)c1
InChIInChI=1S/C22H26N4O2/c1-2-16-5-3-7-18(11-16)25-21(28)26-10-8-22(15-26)12-19(22)20(27)24-14-17-6-4-9-23-13-17/h3-7,9,11,13,19H,2,8,10,12,14-15H2,1H3,(H,24,27)(H,25,28)/t19-,22-/m0/s1
InChIKeyZWKVBHJHLJZSJY-UGKGYDQZSA-N
XLogP3.20
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492720
(2R,3R)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492653
5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646109
(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492655
(2R,3R)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492749
N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131645501
(2S,3S)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492569
(2S,3R)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492570
(2S,3S)-5-(2-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492673
(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
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The IUPAC name of (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide (CID 97492729) is (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide.
What is the SMILES notation for (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The canonical SMILES for (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide is CCc1cccc(NC(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3cccnc3)C2)c1.
What is the InChIKey of (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The InChIKey is ZWKVBHJHLJZSJY-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-2-16-5-3-7-18(11-16)25-21(28)26-10-8-22(15-26)12-19(22)20(27)24-14-17-6-4-9-23-13-17/h3-7,9,11,13,19H,2,8,10,12,14-15H2,1H3,(H,24,27)(H,25,28)/t19-,22-/m0/s1.
What are the key properties of (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide is sourced from PubChem (CID 97492729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).