(1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

C39H45N5O7S2 — CID 50916517

IUPAC(1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
SMILESC#Cc1csc(-c2cc(O[C@H]3CC[C@H]4C(=O)N(C)CCCC/C=C\[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)c3ccc(OC)c(C)c3n2)n1
InChIInChI=1S/C39H45N5O7S2/c1-6-25-22-52-35(40-25)30-20-32(28-14-15-31(50-5)23(2)33(28)41-30)51-26-12-13-27-29(19-26)34(45)42-39(37(47)43-53(48,49)38(3)16-17-38)21-24(39)11-9-7-8-10-18-44(4)36(27)46/h1,9,11,14-15,20,22,24,26-27,29H,7-8,10,12-13,16-19,21H2,2-5H3,(H,42,45)(H,43,47)/b11-9-/t24-,26-,27+,29+,39-/m0/s1
InChIKeyLZJSYBPQALRLKK-GHMAWOKBSA-N
MW759.95 g/mol
LogP4.89
Rot. Bonds7

About (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

(1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 50916517) has the molecular formula C39H45N5O7S2 and a molecular weight of 759.95 g/mol. Its IUPAC name is (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID50916517
Molecular FormulaC39H45N5O7S2
Molecular Weight759.95 g/mol
Exact Mass759.28
IUPAC Name(1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
SMILESC#Cc1csc(-c2cc(O[C@H]3CC[C@H]4C(=O)N(C)CCCC/C=C\[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)c3ccc(OC)c(C)c3n2)n1
InChIInChI=1S/C39H45N5O7S2/c1-6-25-22-52-35(40-25)30-20-32(28-14-15-31(50-5)23(2)33(28)41-30)51-26-12-13-27-29(19-26)34(45)42-39(37(47)43-53(48,49)38(3)16-17-38)21-24(39)11-9-7-8-10-18-44(4)36(27)46/h1,9,11,14-15,20,22,24,26-27,29H,7-8,10,12-13,16-19,21H2,2-5H3,(H,42,45)(H,43,47)/b11-9-/t24-,26-,27+,29+,39-/m0/s1
InChIKeyLZJSYBPQALRLKK-GHMAWOKBSA-N
XLogP4.89
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.95
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(7E)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66870882
(1R,4R,6S)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 123274729
cyclopropyl N-[(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl]sulfamate
CID 46841515
(1R,4R,7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66908309
(1S,4R,6R,7E,15S,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 124835978
(1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
CID 71768520
(1R,4R,6S,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 91448977
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66908360
(4R,6S,7E,15S,17S)-17-(2-cyano-7-methoxy-8-methylquinolin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 122195873
(1R,4R,6S,7Z,16R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 118401552
(7E)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66871220
(1R,4R,6S,7Z,9E,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadeca-7,9-diene-4-carboxamide
CID 44820634

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (CID 50916517) is (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is C#Cc1csc(-c2cc(O[C@H]3CC[C@H]4C(=O)N(C)CCCC/C=C\[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)c3ccc(OC)c(C)c3n2)n1.
What is the InChIKey of (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is LZJSYBPQALRLKK-GHMAWOKBSA-N. The full InChI is InChI=1S/C39H45N5O7S2/c1-6-25-22-52-35(40-25)30-20-32(28-14-15-31(50-5)23(2)33(28)41-30)51-26-12-13-27-29(19-26)34(45)42-39(37(47)43-53(48,49)38(3)16-17-38)21-24(39)11-9-7-8-10-18-44(4)36(27)46/h1,9,11,14-15,20,22,24,26-27,29H,7-8,10,12-13,16-19,21H2,2-5H3,(H,42,45)(H,43,47)/b11-9-/t24-,26-,27+,29+,39-/m0/s1.
What are the key properties of (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
(1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 759.95 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7Z,15R,18S)-18-[2-(4-ethynyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 50916517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).