(1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C58H70N8O8S2 — CID 123649082

IUPAC(1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](Nc5cccc(C(=O)N6CCN(C(C)c7ccccc7)CC6)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C58H70N8O8S2/c1-36(2)47-35-75-53(61-47)46-32-50(44-22-23-49(73-6)37(3)51(44)60-46)74-43-31-48-52(67)62-58(56(70)63-76(71,72)57(5)24-25-57)33-41(58)19-13-8-7-9-14-21-45(55(69)66(48)34-43)59-42-20-15-18-40(30-42)54(68)65-28-26-64(27-29-65)38(4)39-16-11-10-12-17-39/h10-13,15-20,22-23,30,32,35-36,38,41,43,45,48,59H,7-9,14,21,24-29,31,33-34H2,1-6H3,(H,62,67)(H,63,70)/t38?,41-,43-,45+,48+,58-/m1/s1
InChIKeyHDAQZPJIAVRSBX-PUYRSPLSSA-N
MW1071.38 g/mol
LogP8.54
Rot. Bonds13

About (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123649082) has the molecular formula C58H70N8O8S2 and a molecular weight of 1071.38 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID123649082
Molecular FormulaC58H70N8O8S2
Molecular Weight1071.38 g/mol
Exact Mass1070.48
IUPAC Name(1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](Nc5cccc(C(=O)N6CCN(C(C)c7ccccc7)CC6)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C58H70N8O8S2/c1-36(2)47-35-75-53(61-47)46-32-50(44-22-23-49(73-6)37(3)51(44)60-46)74-43-31-48-52(67)62-58(56(70)63-76(71,72)57(5)24-25-57)33-41(58)19-13-8-7-9-14-21-45(55(69)66(48)34-43)59-42-20-15-18-40(30-42)54(68)65-28-26-64(27-29-65)38(4)39-16-11-10-12-17-39/h10-13,15-20,22-23,30,32,35-36,38,41,43,45,48,59H,7-9,14,21,24-29,31,33-34H2,1-6H3,(H,62,67)(H,63,70)/t38?,41-,43-,45+,48+,58-/m1/s1
InChIKeyHDAQZPJIAVRSBX-PUYRSPLSSA-N
XLogP8.54
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.38
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6R,7Z,14S,18R)-14-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213121
14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 75604463
ethyl 4-[3-[[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]benzoyl]piperazine-1-carboxylate
CID 123632614
(1S,4R,6S,7Z,14S,18R)-14-(3-carbamoylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123636968
(1S,4R,6S,14S,18R)-N-benzylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91457730
(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(2-propan-2-yl-1,2,4-triazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122490451
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91040240
(1S,4R,6S,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 68742189
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 46870075
(1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91537951
(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-14-[(4-hydroxypiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 68738207
(1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 56968034

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123649082) is (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-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)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](Nc5cccc(C(=O)N6CCN(C(C)c7ccccc7)CC6)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is HDAQZPJIAVRSBX-PUYRSPLSSA-N. The full InChI is InChI=1S/C58H70N8O8S2/c1-36(2)47-35-75-53(61-47)46-32-50(44-22-23-49(73-6)37(3)51(44)60-46)74-43-31-48-52(67)62-58(56(70)63-76(71,72)57(5)24-25-57)33-41(58)19-13-8-7-9-14-21-45(55(69)66(48)34-43)59-42-20-15-18-40(30-42)54(68)65-28-26-64(27-29-65)38(4)39-16-11-10-12-17-39/h10-13,15-20,22-23,30,32,35-36,38,41,43,45,48,59H,7-9,14,21,24-29,31,33-34H2,1-6H3,(H,62,67)(H,63,70)/t38?,41-,43-,45+,48+,58-/m1/s1.
What are the key properties of (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 1071.38 g/mol, XLogP of 8.54, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-[4-(1-phenylethyl)piperazine-1-carbonyl]anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123649082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).