Question 1

What is the IUPAC name of (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?

Accepted Answer

The IUPAC name of (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) is (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.

Question 2

What is the SMILES notation for (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?

Accepted Answer

The canonical SMILES for (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 is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](Nc5cccc(C(=O)N6CCN(CCO)CC6)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

Question 3

What is the InChIKey of (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?

Accepted Answer

The InChIKey is JBBZHWJVONQMMU-YANZNKSKSA-N. The full InChI is InChI=1S/C52H66N8O9S2/c1-32(2)41-31-70-47(55-41)40-28-44(38-16-17-43(68-5)33(3)45(38)54-40)69-37-27-42-46(62)56-52(50(65)57-71(66,67)51(4)18-19-51)29-35(52)13-9-7-6-8-10-15-39(49(64)60(42)30-37)53-36-14-11-12-34(26-36)48(63)59-22-20-58(21-23-59)24-25-61/h9,11-14,16-17,26,28,31-32,35,37,39,42,53,61H,6-8,10,15,18-25,27,29-30H2,1-5H3,(H,56,62)(H,57,65)/b13-9-/t35-,37+,39-,42-,52+/m0/s1.

Question 4

What are the key properties of (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?

Accepted Answer

(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 has a molecular weight of 1011.28 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (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 is sourced from PubChem (CID 58213121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1011.28
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

(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

About (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

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze (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 with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	(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
PubChem CID	58213121
Molecular Formula	C52H66N8O9S2
Molecular Weight	1011.28 g/mol
Exact Mass	1010.44
IUPAC Name	(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
SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](Nc5cccc(C(=O)N6CCN(CCO)CC6)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChI	InChI=1S/C52H66N8O9S2/c1-32(2)41-31-70-47(55-41)40-28-44(38-16-17-43(68-5)33(3)45(38)54-40)69-37-27-42-46(62)56-52(50(65)57-71(66,67)51(4)18-19-51)29-35(52)13-9-7-6-8-10-15-39(49(64)60(42)30-37)53-36-14-11-12-34(26-36)48(63)59-22-20-58(21-23-59)24-25-61/h9,11-14,16-17,26,28,31-32,35,37,39,42,53,61H,6-8,10,15,18-25,27,29-30H2,1-5H3,(H,56,62)(H,57,65)/b13-9-/t35-,37+,39-,42-,52+/m0/s1
InChIKey	JBBZHWJVONQMMU-YANZNKSKSA-N
XLogP	5.77
TPSA	212.70 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	13
Heavy Atoms	71
Complexity	—