(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

C37H49ClN4O7S — CID 156622740

IUPAC(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
SMILESCN1CC[C@@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIInChI=1S/C37H49ClN4O7S/c1-40(2)50(46,47)39-35(44)37(45)20-34(43)41(3)15-12-24-13-16-48-33(17-24)29-9-6-26(29)21-42-22-36(23-49-32-11-7-27(37)19-31(32)42)14-4-5-25-18-28(38)8-10-30(25)36/h7-8,10-11,18-19,24,26,29,33,45H,4-6,9,12-17,20-23H2,1-3H3,(H,39,44)/t24-,26+,29-,33+,36+,37-/m1/s1
InChIKeyNJUYYFNJQSNGCA-GQGRNSQVSA-N
MW729.34 g/mol
LogP4.00
Rot. Bonds3

About (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

(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 (PubChem CID 156622740) has the molecular formula C37H49ClN4O7S and a molecular weight of 729.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156622740
Molecular FormulaC37H49ClN4O7S
Molecular Weight729.34 g/mol
Exact Mass728.30
IUPAC Name(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
SMILESCN1CC[C@@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIInChI=1S/C37H49ClN4O7S/c1-40(2)50(46,47)39-35(44)37(45)20-34(43)41(3)15-12-24-13-16-48-33(17-24)29-9-6-26(29)21-42-22-36(23-49-32-11-7-27(37)19-31(32)42)14-4-5-25-18-28(38)8-10-30(25)36/h7-8,10-11,18-19,24,26,29,33,45H,4-6,9,12-17,20-23H2,1-3H3,(H,39,44)/t24-,26+,29-,33+,36+,37-/m1/s1
InChIKeyNJUYYFNJQSNGCA-GQGRNSQVSA-N
XLogP4.00
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
(3'R,4S,6'R,7'S,8'E,11'S,15'S)-7-chloro-N-(dimethylsulfamoyl)-7',15'-dihydroxy-11',12'-dimethyl-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 158043955
(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
(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
(3'R,4S,6'R,7'S,8'Z,15'R)-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'-carboxylic acid
CID 156622486
(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-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;(3'R,4S,6'R,7'S,8'E,15'R)-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;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide
CID 160931811
methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate
CID 156622536
(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
(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
(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-carboxylic acid
CID 156622457

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O.
What is the InChIKey of (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?
The InChIKey is NJUYYFNJQSNGCA-GQGRNSQVSA-N. The full InChI is InChI=1S/C37H49ClN4O7S/c1-40(2)50(46,47)39-35(44)37(45)20-34(43)41(3)15-12-24-13-16-48-33(17-24)29-9-6-26(29)21-42-22-36(23-49-32-11-7-27(37)19-31(32)42)14-4-5-25-18-28(38)8-10-30(25)36/h7-8,10-11,18-19,24,26,29,33,45H,4-6,9,12-17,20-23H2,1-3H3,(H,39,44)/t24-,26+,29-,33+,36+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 729.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156622740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).