5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane

C25H30ClN5O — CID 171623093

About 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane

5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane (PubChem CID 171623093) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane.

Molecular Properties

• Compound Name: 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane
• PubChem CID: 171623093
• Molecular Formula: C25H30ClN5O
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.21
• IUPAC Name: 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane
• SMILES: C.[H]/N=C(\N(C)C=C)C1(c2cccc(-n3cc(Cl)c4cc(CN)[nH]c4c3=O)c2)CC2(CC2)C1
• InChI: InChI=1S/C24H26ClN5O.CH4/c1-3-29(2)22(27)24(13-23(14-24)7-8-23)15-5-4-6-17(9-15)30-12-19(25)18-10-16(11-26)28-20(18)21(30)31;/h3-6,9-10,12,27-28H,1,7-8,11,13-14,26H2,2H3;1H4/b27-22-
• InChIKey: XSQACUJPFYBLKO-OUFJFOJPSA-N
• XLogP: 4.93
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane?

The IUPAC name of 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane (CID 171623093) is 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane.

What is the SMILES notation for 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane?

The canonical SMILES for 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane is C.[H]/N=C(\N(C)C=C)C1(c2cccc(-n3cc(Cl)c4cc(CN)[nH]c4c3=O)c2)CC2(CC2)C1.

What is the InChIKey of 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane?

The InChIKey is XSQACUJPFYBLKO-OUFJFOJPSA-N. The full InChI is InChI=1S/C24H26ClN5O.CH4/c1-3-29(2)22(27)24(13-23(14-24)7-8-23)15-5-4-6-17(9-15)30-12-19(25)18-10-16(11-26)28-20(18)21(30)31;/h3-6,9-10,12,27-28H,1,7-8,11,13-14,26H2,2H3;1H4/b27-22-;.

What are the key properties of 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane?

5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane has a molecular weight of 452.00 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(aminomethyl)-4-chloro-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide;methane is sourced from PubChem (CID 171623093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).