(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H52N6O8S — CID 59367402

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59367402) has the molecular formula C44H52N6O8S and a molecular weight of 825.00 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59367402
• Molecular Formula: C44H52N6O8S
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.36
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2C[C@H](Oc3cc(-c4ccccn4)nc4c5c(ccc34)OCC5)C[C@@H]12
• InChI: InChI=1S/C44H52N6O8S/c51-39(49-20-9-4-10-21-49)23-28-11-5-2-1-3-6-12-29-26-44(29,43(54)48-59(55,56)31-14-15-31)47-41(52)36-24-30(27-50(36)42(28)53)58-38-25-35(34-13-7-8-19-45-34)46-40-32(38)16-17-37-33(40)18-22-57-37/h6-8,12-13,16-17,19,25,28-31,36H,1-5,9-11,14-15,18,20-24,26-27H2,(H,47,52)(H,48,54)/b12-6-/t28-,29-,30-,36+,44-/m1/s1
• InChIKey: IOPIXWUTXRKSGX-SITAUSLKSA-N
• XLogP: 4.60
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	825.00
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59367402) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2C[C@H](Oc3cc(-c4ccccn4)nc4c5c(ccc34)OCC5)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is IOPIXWUTXRKSGX-SITAUSLKSA-N. The full InChI is InChI=1S/C44H52N6O8S/c51-39(49-20-9-4-10-21-49)23-28-11-5-2-1-3-6-12-29-26-44(29,43(54)48-59(55,56)31-14-15-31)47-41(52)36-24-30(27-50(36)42(28)53)58-38-25-35(34-13-7-8-19-45-34)46-40-32(38)16-17-37-33(40)18-22-57-37/h6-8,12-13,16-17,19,25,28-31,36H,1-5,9-11,14-15,18,20-24,26-27H2,(H,47,52)(H,48,54)/b12-6-/t28-,29-,30-,36+,44-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 825.00 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59367402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).