(1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C34H41N5O6S — CID 88896439

IUPAC(1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-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\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3csc(NC(C)C)n3)cc2c1
InChIInChI=1S/C34H41N5O6S/c1-19(2)35-33-37-28(18-46-33)27-14-20-13-22(44-4)10-11-24(20)30(36-27)45-23-15-25-26(16-23)31(41)39(3)12-8-6-5-7-9-21-17-34(21,32(42)43)38-29(25)40/h7,9-11,13-14,18-19,21,23,25-26H,5-6,8,12,15-17H2,1-4H3,(H,35,37)(H,38,40)(H,42,43)/b9-7-/t21-,23-,25-,26-,34-/m1/s1
InChIKeyQGHASORNNOGEJO-RZFUKJJXSA-N
MW647.80 g/mol
LogP5.12
Rot. Bonds7

About (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 88896439) has the molecular formula C34H41N5O6S and a molecular weight of 647.80 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
PubChem CID88896439
Molecular FormulaC34H41N5O6S
Molecular Weight647.80 g/mol
Exact Mass647.28
IUPAC Name(1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-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\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3csc(NC(C)C)n3)cc2c1
InChIInChI=1S/C34H41N5O6S/c1-19(2)35-33-37-28(18-46-33)27-14-20-13-22(44-4)10-11-24(20)30(36-27)45-23-15-25-26(16-23)31(41)39(3)12-8-6-5-7-9-21-17-34(21,32(42)43)38-29(25)40/h7,9-11,13-14,18-19,21,23,25-26H,5-6,8,12,15-17H2,1-4H3,(H,35,37)(H,38,40)(H,42,43)/b9-7-/t21-,23-,25-,26-,34-/m1/s1
InChIKeyQGHASORNNOGEJO-RZFUKJJXSA-N
XLogP5.12
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 76674831
(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91333097
ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91243940
(1S,4R,6S,17R)-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 90939519
(1R,4R,6S,17R)-17-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 90730319
(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,6R,7Z,15R,17R)-17-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59312858
ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 70924372
ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate
CID 173087674
(7E)-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-carboxylic acid
CID 66871963
(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,4S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-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 6479493

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 88896439) is (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-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\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3csc(NC(C)C)n3)cc2c1.
What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The InChIKey is QGHASORNNOGEJO-RZFUKJJXSA-N. The full InChI is InChI=1S/C34H41N5O6S/c1-19(2)35-33-37-28(18-46-33)27-14-20-13-22(44-4)10-11-24(20)30(36-27)45-23-15-25-26(16-23)31(41)39(3)12-8-6-5-7-9-21-17-34(21,32(42)43)38-29(25)40/h7,9-11,13-14,18-19,21,23,25-26H,5-6,8,12,15-17H2,1-4H3,(H,35,37)(H,38,40)(H,42,43)/b9-7-/t21-,23-,25-,26-,34-/m1/s1.
What are the key properties of (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
(1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 647.80 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7Z,15R,17R)-17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 88896439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).