(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C37H50ClN3O6S — CID 155640453

IUPAC(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
SMILESC[C@H]1CCC[C@@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1
InChIInChI=1S/C37H50ClN3O6S/c1-24-6-4-8-31(36-45-19-29(20-46-36)40(2)3)30-12-9-27(30)18-41-22-37(15-5-7-25-16-28(38)11-13-32(25)37)23-47-34-14-10-26(17-33(34)41)35(42)39-48(43,44)21-24/h10-11,13-14,16-17,24,27,29-31,36H,4-9,12,15,18-23H2,1-3H3,(H,39,42)/t24-,27-,29?,30+,31+,36?,37-/m0/s1
InChIKeyFITYHDUHBUTRCW-FPCVQWEFSA-N
MW700.34 g/mol
LogP5.64
Rot. Bonds2

About (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 155640453) has the molecular formula C37H50ClN3O6S and a molecular weight of 700.34 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

Compound Name(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
PubChem CID155640453
Molecular FormulaC37H50ClN3O6S
Molecular Weight700.34 g/mol
Exact Mass699.31
IUPAC Name(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
SMILESC[C@H]1CCC[C@@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1
InChIInChI=1S/C37H50ClN3O6S/c1-24-6-4-8-31(36-45-19-29(20-46-36)40(2)3)30-12-9-27(30)18-41-22-37(15-5-7-25-16-28(38)11-13-32(25)37)23-47-34-14-10-26(17-33(34)41)35(42)39-48(43,44)21-24/h10-11,13-14,16-17,24,27,29-31,36H,4-9,12,15,18-23H2,1-3H3,(H,39,42)/t24-,27-,29?,30+,31+,36?,37-/m0/s1
InChIKeyFITYHDUHBUTRCW-FPCVQWEFSA-N
XLogP5.64
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.34
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one with MolForge

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Related Compounds

(3'R,4S,7'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 142532754
(3'R,4S,6'R,7'R,11'S,12'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-12'-(methoxymethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 142532563
(19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 163676265
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 142532414
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[cyclopropyl(methyl)amino]-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[cyclopropyl(methyl)amino]-1,3-dioxan-2-yl]-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 162263146
(3'R,4S,6'R,7'R,9'R)-7-chloro-7'-hydroxy-9'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 161359034
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 155640440
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-(5-pyrrolidin-1-yl-1,3-dioxan-2-yl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 157107816
(3'R,4S,6'R,7'S,11'S,12'R)-7'-[5-(azetidin-1-yl)-1,3-dioxan-2-yl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159020397
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159364445
bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159783038
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(2R,4S)-4-[(dimethylamino)methyl]-1,3-dioxolan-2-yl]-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 155640430

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 155640453) is (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is C[C@H]1CCC[C@@H](C2OCC(N(C)C)CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1.
What is the InChIKey of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The InChIKey is FITYHDUHBUTRCW-FPCVQWEFSA-N. The full InChI is InChI=1S/C37H50ClN3O6S/c1-24-6-4-8-31(36-45-19-29(20-46-36)40(2)3)30-12-9-27(30)18-41-22-37(15-5-7-25-16-28(38)11-13-32(25)37)23-47-34-14-10-26(17-33(34)41)35(42)39-48(43,44)21-24/h10-11,13-14,16-17,24,27,29-31,36H,4-9,12,15,18-23H2,1-3H3,(H,39,42)/t24-,27-,29?,30+,31+,36?,37-/m0/s1.
What are the key properties of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 700.34 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 155640453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).