3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide

C22H24N6O2 — CID 156523325

IUPAC3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
SMILES[H]/N=C/c1cc(C(=O)Nc2cc3[nH]c(CN4CC5(COC5)C4)cc3cn2)ccc1NC
InChIInChI=1S/C22H24N6O2/c1-24-18-3-2-14(4-15(18)7-23)21(29)27-20-6-19-16(8-25-20)5-17(26-19)9-28-10-22(11-28)12-30-13-22/h2-8,23-24,26H,9-13H2,1H3,(H,25,27,29)/b23-7+
InChIKeyOUMQPJSWPTWQIN-HCGXMYGOSA-N
MW404.47 g/mol
LogP2.69
Rot. Bonds6

About 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide

3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (PubChem CID 156523325) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.

Molecular Properties

Compound Name3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
PubChem CID156523325
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
SMILES[H]/N=C/c1cc(C(=O)Nc2cc3[nH]c(CN4CC5(COC5)C4)cc3cn2)ccc1NC
InChIInChI=1S/C22H24N6O2/c1-24-18-3-2-14(4-15(18)7-23)21(29)27-20-6-19-16(8-25-20)5-17(26-19)9-28-10-22(11-28)12-30-13-22/h2-8,23-24,26H,9-13H2,1H3,(H,25,27,29)/b23-7+
InChIKeyOUMQPJSWPTWQIN-HCGXMYGOSA-N
XLogP2.69
TPSA106.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1-methylindazole-5-carboxamide
CID 156523274
4-carbamimidoyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 167321951
N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
CID 163266383
1-methyl-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]indazole-5-carboxamide
CID 167321952
3-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-indazole-6-carboxamide
CID 156523487
3-amino-1-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
CID 156503329
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-(1-pyridin-4-ylethyl)benzamide
CID 156503327
4-imidazol-1-yl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 156523294
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2,6-naphthyridine-3-carboxamide
CID 167321974
N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
CID 167039324
1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide
CID 176732936
3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide
CID 176732891

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The IUPAC name of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide (CID 156523325) is 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide.
What is the SMILES notation for 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The canonical SMILES for 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is [H]/N=C/c1cc(C(=O)Nc2cc3[nH]c(CN4CC5(COC5)C4)cc3cn2)ccc1NC.
What is the InChIKey of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
The InChIKey is OUMQPJSWPTWQIN-HCGXMYGOSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-24-18-3-2-14(4-15(18)7-23)21(29)27-20-6-19-16(8-25-20)5-17(26-19)9-28-10-22(11-28)12-30-13-22/h2-8,23-24,26H,9-13H2,1H3,(H,25,27,29)/b23-7+.
What are the key properties of 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide?
3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide has a molecular weight of 404.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-4-(methylamino)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide is sourced from PubChem (CID 156523325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).