tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C39H43N3O5 — CID 25189838

About tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 25189838) has the molecular formula C39H43N3O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• PubChem CID: 25189838
• Molecular Formula: C39H43N3O5
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.32
• IUPAC Name: tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• SMILES: COc1ccc2c(c1)C=C(c1ncccc1C(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C39H43N3O5/c1-39(2,3)47-38(44)26-12-14-31-33(23-26)42-24-28(35-32(11-8-16-40-35)37(43)41-17-19-46-20-18-41)21-27-22-29(45-4)13-15-30(27)36(42)34(31)25-9-6-5-7-10-25/h8,11-16,21-23,25H,5-7,9-10,17-20,24H2,1-4H3
• InChIKey: NADGBGVJILMKBO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 25189838) is tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COc1ccc2c(c1)C=C(c1ncccc1C(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The InChIKey is NADGBGVJILMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O5/c1-39(2,3)47-38(44)26-12-14-31-33(23-26)42-24-28(35-32(11-8-16-40-35)37(43)41-17-19-46-20-18-41)21-27-22-29(45-4)13-15-30(27)36(42)34(31)25-9-6-5-7-10-25/h8,11-16,21-23,25H,5-7,9-10,17-20,24H2,1-4H3.

What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 25189838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).