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

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

(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 90688568) has the molecular formula C44H54N6O8S and a molecular weight of 827.02 g/mol. Its IUPAC name is (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	90688568
Molecular Formula	C44H54N6O8S
Molecular Weight	827.02 g/mol
Exact Mass	826.37
IUPAC Name	(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](CC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3ccccn3)nc2c1C
InChI	InChI=1S/C44H54N6O8S/c1-28-37(57-2)19-18-33-38(25-35(46-40(28)33)34-15-9-10-20-45-34)58-31-24-36-41(52)47-44(43(54)48-59(55,56)32-16-17-32)26-30(44)14-8-5-3-4-7-13-29(42(53)50(36)27-31)23-39(51)49-21-11-6-12-22-49/h8-10,14-15,18-20,25,29-32,36H,3-7,11-13,16-17,21-24,26-27H2,1-2H3,(H,47,52)(H,48,54)/t29-,30-,31-,36+,44-/m1/s1
InChIKey	FCWVNAFKVBBJQF-RABJNLDKSA-N
XLogP	4.98
TPSA	177.20 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 90688568) is (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](CC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3ccccn3)nc2c1C.

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

The InChIKey is FCWVNAFKVBBJQF-RABJNLDKSA-N. The full InChI is InChI=1S/C44H54N6O8S/c1-28-37(57-2)19-18-33-38(25-35(46-40(28)33)34-15-9-10-20-45-34)58-31-24-36-41(52)47-44(43(54)48-59(55,56)32-16-17-32)26-30(44)14-8-5-3-4-7-13-29(42(53)50(36)27-31)23-39(51)49-21-11-6-12-22-49/h8-10,14-15,18-20,25,29-32,36H,3-7,11-13,16-17,21-24,26-27H2,1-2H3,(H,47,52)(H,48,54)/t29-,30-,31-,36+,44-/m1/s1.

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

(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 827.02 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-pyridin-2-ylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 90688568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).