[(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

About [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

[(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (PubChem CID 68790529) has the molecular formula C29H40N6O7S and a molecular weight of 616.74 g/mol. Its IUPAC name is [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

Molecular Properties

Compound Name	[(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
PubChem CID	68790529
Molecular Formula	C29H40N6O7S
Molecular Weight	616.74 g/mol
Exact Mass	616.27
IUPAC Name	[(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
SMILES	NC(=O)OC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)N2CCCCC2c2cccnc2)NC(=O)C2CCCN2C1=O
InChI	InChI=1S/C29H40N6O7S/c30-28(39)42-24-14-5-3-1-2-4-11-21-18-29(21,32-25(36)23-13-9-16-34(23)26(24)37)27(38)33-43(40,41)35-17-7-6-12-22(35)20-10-8-15-31-19-20/h4,8,10-11,15,19,21-24H,1-3,5-7,9,12-14,16-18H2,(H2,30,39)(H,32,36)(H,33,38)/b11-4-
InChIKey	LXNNPRPVTGUHBN-WCIBSUBMSA-N
XLogP	1.82
TPSA	181.10 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The IUPAC name of [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (CID 68790529) is [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

What is the SMILES notation for [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The canonical SMILES for [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is NC(=O)OC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)N2CCCCC2c2cccnc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The InChIKey is LXNNPRPVTGUHBN-WCIBSUBMSA-N. The full InChI is InChI=1S/C29H40N6O7S/c30-28(39)42-24-14-5-3-1-2-4-11-21-18-29(21,32-25(36)23-13-9-16-34(23)26(24)37)27(38)33-43(40,41)35-17-7-6-12-22(35)20-10-8-15-31-19-20/h4,8,10-11,15,19,21-24H,1-3,5-7,9,12-14,16-18H2,(H2,30,39)(H,32,36)(H,33,38)/b11-4-.

What are the key properties of [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

[(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate has a molecular weight of 616.74 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z)-2,15-dioxo-4-[(2-pyridin-3-ylpiperidin-1-yl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is sourced from PubChem (CID 68790529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).