2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

C31H35ClN8O2S — CID 10746425

IUPAC2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35ClN8O2S/c1-4-14-33-29-28-30(40(15-5-2)20-35-28)37-31(36-29)39-16-12-22(13-17-39)34-19-25-23-8-6-7-9-26(23)38(3)43(41,42)27-18-21(32)10-11-24(25)27/h4-11,18,20,22,25,34H,1-2,12-17,19H2,3H3,(H,33,36,37)
InChIKeyGDCLUWIKTDVMDC-UHFFFAOYSA-N
MW619.20 g/mol
LogP4.79
Rot. Bonds9

About 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 10746425) has the molecular formula C31H35ClN8O2S and a molecular weight of 619.20 g/mol. Its IUPAC name is 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

Compound Name2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
PubChem CID10746425
Molecular FormulaC31H35ClN8O2S
Molecular Weight619.20 g/mol
Exact Mass618.23
IUPAC Name2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35ClN8O2S/c1-4-14-33-29-28-30(40(15-5-2)20-35-28)37-31(36-29)39-16-12-22(13-17-39)34-19-25-23-8-6-7-9-26(23)38(3)43(41,42)27-18-21(32)10-11-24(25)27/h4-11,18,20,22,25,34H,1-2,12-17,19H2,3H3,(H,33,36,37)
InChIKeyGDCLUWIKTDVMDC-UHFFFAOYSA-N
XLogP4.79
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.20
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The IUPAC name of 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (CID 10746425) is 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.
What is the SMILES notation for 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The canonical SMILES for 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(N2CCC(NCC3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C.
What is the InChIKey of 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The InChIKey is GDCLUWIKTDVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN8O2S/c1-4-14-33-29-28-30(40(15-5-2)20-35-28)37-31(36-29)39-16-12-22(13-17-39)34-19-25-23-8-6-7-9-26(23)38(3)43(41,42)27-18-21(32)10-11-24(25)27/h4-11,18,20,22,25,34H,1-2,12-17,19H2,3H3,(H,33,36,37).
What are the key properties of 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 619.20 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 10746425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).