(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid

C27H31Cl2N7O3 — CID 129142140

About (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid

(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid (PubChem CID 129142140) has the molecular formula C27H31Cl2N7O3 and a molecular weight of 572.50 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid
• PubChem CID: 129142140
• Molecular Formula: C27H31Cl2N7O3
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.19
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid
• SMILES: C/N=C(/NC[C@H](NCc1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)N1CCCC1
• InChI: InChI=1S/C27H31Cl2N7O3/c1-30-27(34-8-4-5-9-34)32-15-23(26(38)39)31-14-20-21(28)12-17-16-35(11-7-19(17)24(20)29)25(37)22-13-18-6-2-3-10-36(18)33-22/h2-3,6,10,12-13,23,31H,4-5,7-9,11,14-16H2,1H3,(H,30,32)(H,38,39)/t23-/m0/s1
• InChIKey: CLDQQDYUVFGIPE-QHCPKHFHSA-N
• XLogP: 3.05
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid (CID 129142140) is (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid is C/N=C(/NC[C@H](NCc1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)N1CCCC1.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?

The InChIKey is CLDQQDYUVFGIPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31Cl2N7O3/c1-30-27(34-8-4-5-9-34)32-15-23(26(38)39)31-14-20-21(28)12-17-16-35(11-7-19(17)24(20)29)25(37)22-13-18-6-2-3-10-36(18)33-22/h2-3,6,10,12-13,23,31H,4-5,7-9,11,14-16H2,1H3,(H,30,32)(H,38,39)/t23-/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?

(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid has a molecular weight of 572.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid is sourced from PubChem (CID 129142140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).