(2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C21H22ClN3O2 — CID 97493015

About (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97493015) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
• PubChem CID: 97493015
• Molecular Formula: C21H22ClN3O2
• Molecular Weight: 383.88 g/mol
• Exact Mass: 383.14
• IUPAC Name: (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
• SMILES: CN(Cc1ccccn1)C(=O)[C@@H]1C[C@]12CCN(C(=O)c1cccc(Cl)c1)C2
• InChI: InChI=1S/C21H22ClN3O2/c1-24(13-17-7-2-3-9-23-17)20(27)18-12-21(18)8-10-25(14-21)19(26)15-5-4-6-16(22)11-15/h2-7,9,11,18H,8,10,12-14H2,1H3/t18-,21-/m0/s1
• InChIKey: CYPCTWIVKQVDSI-RXVVDRJESA-N
• XLogP: 3.25
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.88
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

The IUPAC name of (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97493015) is (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

What is the SMILES notation for (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

The canonical SMILES for (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is CN(Cc1ccccn1)C(=O)[C@@H]1C[C@]12CCN(C(=O)c1cccc(Cl)c1)C2.

What is the InChIKey of (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

The InChIKey is CYPCTWIVKQVDSI-RXVVDRJESA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-24(13-17-7-2-3-9-23-17)20(27)18-12-21(18)8-10-25(14-21)19(26)15-5-4-6-16(22)11-15/h2-7,9,11,18H,8,10,12-14H2,1H3/t18-,21-/m0/s1.

What are the key properties of (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

(2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-(3-chlorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97493015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).