(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C37H46N6O8 — CID 11216213

IUPAC(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-n3cnc(C)c3)nc2c1
InChIInChI=1S/C37H46N6O8/c1-22-19-42(21-38-22)31-17-30(26-14-13-24(49-5)15-28(26)39-31)50-25-16-29-32(44)41-37(34(46)47)18-23(37)11-9-7-6-8-10-12-27(33(45)43(29)20-25)40-35(48)51-36(2,3)4/h9,11,13-15,17,19,21,23,25,27,29H,6-8,10,12,16,18,20H2,1-5H3,(H,40,48)(H,41,44)(H,46,47)/b11-9-/t23-,25-,27+,29+,37-/m1/s1
InChIKeyMGRYRDPHJWDTIT-MCQSFFMYSA-N
MW702.81 g/mol
LogP4.46
Rot. Bonds6

About (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11216213) has the molecular formula C37H46N6O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11216213
Molecular FormulaC37H46N6O8
Molecular Weight702.81 g/mol
Exact Mass702.34
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-n3cnc(C)c3)nc2c1
InChIInChI=1S/C37H46N6O8/c1-22-19-42(21-38-22)31-17-30(26-14-13-24(49-5)15-28(26)39-31)50-25-16-29-32(44)41-37(34(46)47)18-23(37)11-9-7-6-8-10-12-27(33(45)43(29)20-25)40-35(48)51-36(2,3)4/h9,11,13-15,17,19,21,23,25,27,29H,6-8,10,12,16,18,20H2,1-5H3,(H,40,48)(H,41,44)(H,46,47)/b11-9-/t23-,25-,27+,29+,37-/m1/s1
InChIKeyMGRYRDPHJWDTIT-MCQSFFMYSA-N
XLogP4.46
TPSA174.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.81
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 20842580
(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388409
(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59990399
methyl (1S,6R,7Z,14S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59098918
(1S,4R,6S,7Z,14S)-18-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70949426
(1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973535
(1S,4R,7Z,14S,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59084515
(1S,4R,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 23376937
(1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(1,3-thiazol-4-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 44609880
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
CID 90983056
CID 90983056
(4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11320300

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11216213) is (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-n3cnc(C)c3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is MGRYRDPHJWDTIT-MCQSFFMYSA-N. The full InChI is InChI=1S/C37H46N6O8/c1-22-19-42(21-38-22)31-17-30(26-14-13-24(49-5)15-28(26)39-31)50-25-16-29-32(44)41-37(34(46)47)18-23(37)11-9-7-6-8-10-12-27(33(45)43(29)20-25)40-35(48)51-36(2,3)4/h9,11,13-15,17,19,21,23,25,27,29H,6-8,10,12,16,18,20H2,1-5H3,(H,40,48)(H,41,44)(H,46,47)/b11-9-/t23-,25-,27+,29+,37-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 702.81 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-2-(4-methylimidazol-1-yl)quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11216213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).