2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

C33H40N8O2S — CID 10675267

About 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 10675267) has the molecular formula C33H40N8O2S and a molecular weight of 612.80 g/mol. Its IUPAC name is 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

• Compound Name: 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
• PubChem CID: 10675267
• Molecular Formula: C33H40N8O2S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.30
• IUPAC Name: 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
• SMILES: C=CCNc1nc(N2CCC(NCC3c4ccccc4N(CCC)S(=O)(=O)c4ccccc43)CC2)nc2c1ncn2CC=C
• InChI: InChI=1S/C33H40N8O2S/c1-4-17-34-31-30-32(40(18-5-2)23-36-30)38-33(37-31)39-20-15-24(16-21-39)35-22-27-25-11-7-9-13-28(25)41(19-6-3)44(42,43)29-14-10-8-12-26(27)29/h4-5,7-14,23-24,27,35H,1-2,6,15-22H2,3H3,(H,34,37,38)
• InChIKey: VTYUMKPNIZXZRB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?

The IUPAC name of 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (CID 10675267) is 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.

What is the SMILES notation for 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?

The canonical SMILES for 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(N2CCC(NCC3c4ccccc4N(CCC)S(=O)(=O)c4ccccc43)CC2)nc2c1ncn2CC=C.

What is the InChIKey of 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?

The InChIKey is VTYUMKPNIZXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O2S/c1-4-17-34-31-30-32(40(18-5-2)23-36-30)38-33(37-31)39-20-15-24(16-21-39)35-22-27-25-11-7-9-13-28(25)41(19-6-3)44(42,43)29-14-10-8-12-26(27)29/h4-5,7-14,23-24,27,35H,1-2,6,15-22H2,3H3,(H,34,37,38).

What are the key properties of 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?

2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 612.80 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 10675267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).