1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C38H53N5O2S — CID 175436290

About 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 175436290) has the molecular formula C38H53N5O2S and a molecular weight of 643.94 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 175436290
• Molecular Formula: C38H53N5O2S
• Molecular Weight: 643.94 g/mol
• Exact Mass: 643.39
• IUPAC Name: 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NCCCC34CC5CC(CC(C5)C3)C4)CC2)c2ncccc12
• InChI: InChI=1S/C38H53N5O2S/c1-23-15-33(46-4)32(36(44)42-23)22-41-37(45)34-25(3)43(35-31(34)7-5-13-40-35)24(2)29-8-10-30(11-9-29)39-14-6-12-38-19-26-16-27(20-38)18-28(17-26)21-38/h5,7,13,15,24,26-30,39H,6,8-12,14,16-22H2,1-4H3,(H,41,45)(H,42,44)/t24-,26?,27?,28?,29?,30?,38?/m1/s1
• InChIKey: CLWLOUNHJBJFLJ-HDWVXOLPSA-N
• XLogP: 7.70
• TPSA: 91.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.94
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 175436290) is 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NCCCC34CC5CC(CC(C5)C3)C4)CC2)c2ncccc12.

What is the InChIKey of 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is CLWLOUNHJBJFLJ-HDWVXOLPSA-N. The full InChI is InChI=1S/C38H53N5O2S/c1-23-15-33(46-4)32(36(44)42-23)22-41-37(45)34-25(3)43(35-31(34)7-5-13-40-35)24(2)29-8-10-30(11-9-29)39-14-6-12-38-19-26-16-27(20-38)18-28(17-26)21-38/h5,7,13,15,24,26-30,39H,6,8-12,14,16-22H2,1-4H3,(H,41,45)(H,42,44)/t24-,26?,27?,28?,29?,30?,38?/m1/s1.

What are the key properties of 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 643.94 g/mol, XLogP of 7.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 175436290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).