tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 148864949) has the molecular formula C43H51ClN4O9S and a molecular weight of 835.42 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID	148864949
Molecular Formula	C43H51ClN4O9S
Molecular Weight	835.42 g/mol
Exact Mass	834.31
IUPAC Name	tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl
InChI	InChI=1S/C43H51ClN4O9S/c1-42(2,3)57-37(50)20-26-12-8-6-5-7-9-13-27-23-43(27,41(52)47-58(53,54)29-15-16-29)24-34(49)33-21-28(25-48(33)40(26)51)56-36-22-32(31-14-10-11-19-45-31)46-39-30(36)17-18-35(55-4)38(39)44/h9-11,13-14,17-19,22,26-29,33H,5-8,12,15-16,20-21,23-25H2,1-4H3,(H,47,52)/b13-9-/t26-,27-,28-,33+,43-/m1/s1
InChIKey	PAAUANFBTSGHPJ-KYEOMULPSA-N
XLogP	6.75
TPSA	171.16 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.42
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 148864949) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is PAAUANFBTSGHPJ-KYEOMULPSA-N. The full InChI is InChI=1S/C43H51ClN4O9S/c1-42(2,3)57-37(50)20-26-12-8-6-5-7-9-13-27-23-43(27,41(52)47-58(53,54)29-15-16-29)24-34(49)33-21-28(25-48(33)40(26)51)56-36-22-32(31-14-10-11-19-45-31)46-39-30(36)17-18-35(55-4)38(39)44/h9-11,13-14,17-19,22,26-29,33H,5-8,12,15-16,20-21,23-25H2,1-4H3,(H,47,52)/b13-9-/t26-,27-,28-,33+,43-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 835.42 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 148864949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).