5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile

C27H25ClN6O2 — CID 87958543

About 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 87958543) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile
• PubChem CID: 87958543
• Molecular Formula: C27H25ClN6O2
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.17
• IUPAC Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile
• SMILES: COC1=C[NH+]([O-])C(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(C#N)cn3C)c21
• InChI: InChI=1S/C27H25ClN6O2/c1-32-13-17(12-29)10-23(32)27-25-24(36-2)15-34(35)22(9-16-3-4-16)26(25)31-33(27)14-18-7-8-30-21-6-5-19(28)11-20(18)21/h5-8,10-11,13,15-16,22,34H,3-4,9,14H2,1-2H3
• InChIKey: MYNZYHRYGWAJPI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 96.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile?

The IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile (CID 87958543) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile.

What is the SMILES notation for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile?

The canonical SMILES for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile is COC1=C[NH+]([O-])C(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(C#N)cn3C)c21.

What is the InChIKey of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile?

The InChIKey is MYNZYHRYGWAJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-32-13-17(12-29)10-23(32)27-25-24(36-2)15-34(35)22(9-16-3-4-16)26(25)31-33(27)14-18-7-8-30-21-6-5-19(28)11-20(18)21/h5-8,10-11,13,15-16,22,34H,3-4,9,14H2,1-2H3.

What are the key properties of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile?

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 500.99 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4-methoxy-6-oxido-6,7-dihydropyrazolo[3,4-c]pyridin-6-ium-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 87958543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).