8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione (PubChem CID 142891448) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name	8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione
PubChem CID	142891448
Molecular Formula	C27H35N7O2S
Molecular Weight	521.69 g/mol
Exact Mass	521.26
IUPAC Name	8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione
SMILES	CC#CCN1c2c(n(C)c(=O)n(CC3=Nc4ccccc4SC(C)(C)C3)c2=O)NC1N1CCCC(N)C1
InChI	InChI=1S/C27H35N7O2S/c1-5-6-14-33-22-23(30-25(33)32-13-9-10-18(28)16-32)31(4)26(36)34(24(22)35)17-19-15-27(2,3)37-21-12-8-7-11-20(21)29-19/h7-8,11-12,18,25,30H,9-10,13-17,28H2,1-4H3
InChIKey	ASSLMOBWOOVKEI-UHFFFAOYSA-N
XLogP	2.56
TPSA	100.89 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione (CID 142891448) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione is CC#CCN1c2c(n(C)c(=O)n(CC3=Nc4ccccc4SC(C)(C)C3)c2=O)NC1N1CCCC(N)C1.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione?

The InChIKey is ASSLMOBWOOVKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-5-6-14-33-22-23(30-25(33)32-13-9-10-18(28)16-32)31(4)26(36)34(24(22)35)17-19-15-27(2,3)37-21-12-8-7-11-20(21)29-19/h7-8,11-12,18,25,30H,9-10,13-17,28H2,1-4H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione?

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione has a molecular weight of 521.69 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 142891448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).