3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)

C60H79ClN12O6 — CID 157479357

About 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)

3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate) (PubChem CID 157479357) has the molecular formula C60H79ClN12O6 and a molecular weight of 1099.82 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate).

Molecular Properties

• Compound Name: 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)
• PubChem CID: 157479357
• Molecular Formula: C60H79ClN12O6
• Molecular Weight: 1099.82 g/mol
• Exact Mass: 1098.59
• IUPAC Name: 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)
• SMILES: CCCOC(=O)c1cnc2[nH]ccc2c1Cl.CCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.[C-]#[N+]CCC1CCCC(N)C1
• InChI: InChI=1S/2C20H26N4O2.C11H11ClN2O2.C9H16N2/c2*1-2-11-26-20(25)17-13-23-19-16(8-10-22-19)18(17)24-15-7-3-5-14(12-15)6-4-9-21;1-2-5-16-11(15)8-6-14-10-7(9(8)12)3-4-13-10;1-11-6-5-8-3-2-4-9(10)7-8/h2*8,10,13-15H,2-7,11-12H2,1H3,(H2,22,23,24);3-4,6H,2,5H2,1H3,(H,13,14);8-9H,2-7,10H2
• InChIKey: BVZBCBBVZAQEJC-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 266.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.82
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)?

The IUPAC name of 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate) (CID 157479357) is 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate).

What is the SMILES notation for 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)?

The canonical SMILES for 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate) is CCCOC(=O)c1cnc2[nH]ccc2c1Cl.CCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.[C-]#[N+]CCC1CCCC(N)C1.

What is the InChIKey of 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)?

The InChIKey is BVZBCBBVZAQEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H26N4O2.C11H11ClN2O2.C9H16N2/c2*1-2-11-26-20(25)17-13-23-19-16(8-10-22-19)18(17)24-15-7-3-5-14(12-15)6-4-9-21;1-2-5-16-11(15)8-6-14-10-7(9(8)12)3-4-13-10;1-11-6-5-8-3-2-4-9(10)7-8/h2*8,10,13-15H,2-7,11-12H2,1H3,(H2,22,23,24);3-4,6H,2,5H2,1H3,(H,13,14);8-9H,2-7,10H2.

What are the key properties of 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate)?

3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate) has a molecular weight of 1099.82 g/mol, XLogP of 13.40, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-isocyanoethyl)cyclohexan-1-amine;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;bis(propyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate) is sourced from PubChem (CID 157479357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).