(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H41ClN4O8 — CID 11973512

IUPAC(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC=COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2cccc(Cl)c2n1
InChIInChI=1S/C35H41ClN4O8/c1-2-46-29-18-28(25-14-9-15-26(36)31(25)38-29)47-24-17-27-32(42)39-35(33(43)44)19-21(35)10-5-3-4-6-11-22(16-30(41)40(27)20-24)37-34(45)48-23-12-7-8-13-23/h2,5,9-10,14-15,18,21-24,27H,1,3-4,6-8,11-13,16-17,19-20H2,(H,37,45)(H,39,42)(H,43,44)/b10-5-/t21-,22-,24+,27-,35+/m0/s1
InChIKeyPVNVIUPFHSZMID-SQVSRQBHSA-N
MW681.19 g/mol
LogP5.28
Rot. Bonds7

About (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11973512) has the molecular formula C35H41ClN4O8 and a molecular weight of 681.19 g/mol. Its IUPAC name is (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11973512
Molecular FormulaC35H41ClN4O8
Molecular Weight681.19 g/mol
Exact Mass680.26
IUPAC Name(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC=COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2cccc(Cl)c2n1
InChIInChI=1S/C35H41ClN4O8/c1-2-46-29-18-28(25-14-9-15-26(36)31(25)38-29)47-24-17-27-32(42)39-35(33(43)44)19-21(35)10-5-3-4-6-11-22(16-30(41)40(27)20-24)37-34(45)48-23-12-7-8-13-23/h2,5,9-10,14-15,18,21-24,27H,1,3-4,6-8,11-13,16-17,19-20H2,(H,37,45)(H,39,42)(H,43,44)/b10-5-/t21-,22-,24+,27-,35+/m0/s1
InChIKeyPVNVIUPFHSZMID-SQVSRQBHSA-N
XLogP5.28
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973540
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11433917
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11342923
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973655
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methyl-2-prop-2-enoxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11170002
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-13-(3-fluoropropoxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388314
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-ethylsulfonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11308662
(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973547
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973417
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11262266
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11422614
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-7-methoxy-1-methyl-2-oxoquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973462

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11973512) is (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C=COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2cccc(Cl)c2n1.
What is the InChIKey of (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is PVNVIUPFHSZMID-SQVSRQBHSA-N. The full InChI is InChI=1S/C35H41ClN4O8/c1-2-46-29-18-28(25-14-9-15-26(36)31(25)38-29)47-24-17-27-32(42)39-35(33(43)44)19-21(35)10-5-3-4-6-11-22(16-30(41)40(27)20-24)37-34(45)48-23-12-7-8-13-23/h2,5,9-10,14-15,18,21-24,27H,1,3-4,6-8,11-13,16-17,19-20H2,(H,37,45)(H,39,42)(H,43,44)/b10-5-/t21-,22-,24+,27-,35+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 681.19 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,13S,18R)-18-(8-chloro-2-ethenoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11973512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).