(1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide

C93H120Cl2N12O20S — CID 159029047

About (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide

(1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide (PubChem CID 159029047) has the molecular formula C93H120Cl2N12O20S and a molecular weight of 1829.02 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide.

Molecular Properties

• Compound Name: (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide
• PubChem CID: 159029047
• Molecular Formula: C93H120Cl2N12O20S
• Molecular Weight: 1829.02 g/mol
• Exact Mass: 1826.78
• IUPAC Name: (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide
• SMILES: Cc1ccc(S(=O)(=O)NN)cc1.O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(C4CC4)nc4c(Cl)c(OCCN5CCOCC5)ccc34)CN2C1=O)OC1CC2CC2C1.O=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(C4CC4)nc4c(Cl)c(OCCN5CCOCC5)ccc34)CN2C1=O)OC1CC2CC2C1
• InChI: InChI=1S/C43H56ClN5O9.C43H54ClN5O9.C7H10N2O2S/c2*44-37-35(56-17-14-48-12-15-55-16-13-48)11-10-31-36(22-33(25-8-9-25)45-38(31)37)57-30-21-34-39(50)47-43(41(52)53)23-28(43)6-4-2-1-3-5-7-32(40(51)49(34)24-30)46-42(54)58-29-19-26-18-27(26)20-29;1-6-2-4-7(5-3-6)12(10,11)9-8/h10-11,22,25-30,32,34H,1-9,12-21,23-24H2,(H,46,54)(H,47,50)(H,52,53);4,6,10-11,22,25-30,32,34H,1-3,5,7-9,12-21,23-24H2,(H,46,54)(H,47,50)(H,52,53);2-5,9H,8H2,1H3/b;6-4-;/t2*26?,27?,28-,29?,30-,32+,34+,43-;/m11./s1
• InChIKey: JUQKLHFANYLHNK-YIICPVNYSA-N
• XLogP: 10.77
• TPSA: 409.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1829.02
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide?

The IUPAC name of (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide (CID 159029047) is (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide.

What is the SMILES notation for (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide?

The canonical SMILES for (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NN)cc1.O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(C4CC4)nc4c(Cl)c(OCCN5CCOCC5)ccc34)CN2C1=O)OC1CC2CC2C1.O=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(C4CC4)nc4c(Cl)c(OCCN5CCOCC5)ccc34)CN2C1=O)OC1CC2CC2C1.

What is the InChIKey of (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide?

The InChIKey is JUQKLHFANYLHNK-YIICPVNYSA-N. The full InChI is InChI=1S/C43H56ClN5O9.C43H54ClN5O9.C7H10N2O2S/c2*44-37-35(56-17-14-48-12-15-55-16-13-48)11-10-31-36(22-33(25-8-9-25)45-38(31)37)57-30-21-34-39(50)47-43(41(52)53)23-28(43)6-4-2-1-3-5-7-32(40(51)49(34)24-30)46-42(54)58-29-19-26-18-27(26)20-29;1-6-2-4-7(5-3-6)12(10,11)9-8/h10-11,22,25-30,32,34H,1-9,12-21,23-24H2,(H,46,54)(H,47,50)(H,52,53);4,6,10-11,22,25-30,32,34H,1-3,5,7-9,12-21,23-24H2,(H,46,54)(H,47,50)(H,52,53);2-5,9H,8H2,1H3/b;6-4-;/t2*26?,27?,28-,29?,30-,32+,34+,43-;/m11./s1.

What are the key properties of (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide?

(1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide has a molecular weight of 1829.02 g/mol, XLogP of 10.77, 22 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-18-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 159029047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).