(1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide

C37H51ClN4O7S — CID 167296902

IUPAC(1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide
SMILESCNS(=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC[C@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN(C[C@]2(C)CCCc3cc(Cl)ccc32)c2cc1ccc2OC
InChIInChI=1S/C37H51ClN4O7S/c1-36(15-5-6-25-19-28(38)9-11-30(25)36)23-42-22-26-7-10-29(26)33-18-24(14-17-49-33)13-16-41(3)34(43)21-37(45,35(44)40-50(46,47)39-2)27-8-12-32(48-4)31(42)20-27/h8-9,11-12,19-20,24,26,29,33,39,45H,5-7,10,13-18,21-23H2,1-4H3,(H,40,44)/t24-,26-,29+,33-,36-,37+/m0/s1
InChIKeyYHSOSKQIVQMPEB-WZGPLYBWSA-N
MW731.36 g/mol
LogP4.29
Rot. Bonds6

About (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide

(1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide (PubChem CID 167296902) has the molecular formula C37H51ClN4O7S and a molecular weight of 731.36 g/mol. Its IUPAC name is (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide.

Molecular Properties

Compound Name(1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide
PubChem CID167296902
Molecular FormulaC37H51ClN4O7S
Molecular Weight731.36 g/mol
Exact Mass730.32
IUPAC Name(1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide
SMILESCNS(=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC[C@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN(C[C@]2(C)CCCc3cc(Cl)ccc32)c2cc1ccc2OC
InChIInChI=1S/C37H51ClN4O7S/c1-36(15-5-6-25-19-28(38)9-11-30(25)36)23-42-22-26-7-10-29(26)33-18-24(14-17-49-33)13-16-41(3)34(43)21-37(45,35(44)40-50(46,47)39-2)27-8-12-32(48-4)31(42)20-27/h8-9,11-12,19-20,24,26,29,33,39,45H,5-7,10,13-18,21-23H2,1-4H3,(H,40,44)/t24-,26-,29+,33-,36-,37+/m0/s1
InChIKeyYHSOSKQIVQMPEB-WZGPLYBWSA-N
XLogP4.29
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.36
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide with MolForge

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Related Compounds

(4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide
CID 167297175
(3'R,4S,6'R,7'S,11'R,17'R)-7-chloro-N-(dimethylsulfamoyl)-17'-hydroxy-14'-methyl-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-carboxamide
CID 156622740
(3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide
CID 139477017
(3'R,4S,6'R,7'S,8'Z,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 156622742
(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxamide
CID 139476701
(3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide
CID 167297038
(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(dimethylamino)-2-oxoethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 155547704
(3'R,4S,6'R,7'S,8'Z,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-7',15'-dihydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 156622649
7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 171370500
(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxamide
CID 139477374
(3'R,4S,6'R,7'S,8'E,15'R)-N-(azetidin-1-ylsulfonyl)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-N-tert-butylsulfonyl-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-ethylsulfonyl-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxy-N-[2-methoxyethyl(methyl)sulfamoyl]-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-methoxy-12'-methyl-13'-oxo-N-pyrrolidin-1-ylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 160608125
methyl (19R,22R,23S,24E,31S)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477373

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide?
The IUPAC name of (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide (CID 167296902) is (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide.
What is the SMILES notation for (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide?
The canonical SMILES for (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide is CNS(=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC[C@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN(C[C@]2(C)CCCc3cc(Cl)ccc32)c2cc1ccc2OC.
What is the InChIKey of (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide?
The InChIKey is YHSOSKQIVQMPEB-WZGPLYBWSA-N. The full InChI is InChI=1S/C37H51ClN4O7S/c1-36(15-5-6-25-19-28(38)9-11-30(25)36)23-42-22-26-7-10-29(26)33-18-24(14-17-49-33)13-16-41(3)34(43)21-37(45,35(44)40-50(46,47)39-2)27-8-12-32(48-4)31(42)20-27/h8-9,11-12,19-20,24,26,29,33,39,45H,5-7,10,13-18,21-23H2,1-4H3,(H,40,44)/t24-,26-,29+,33-,36-,37+/m0/s1.
What are the key properties of (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide?
(1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide has a molecular weight of 731.36 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide is sourced from PubChem (CID 167296902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).