(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine

C38H51ClN4O6S — CID 158150314

IUPAC(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine
SMILESC[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.NCCN1CCOCC1
InChIInChI=1S/C32H37ClN2O5S.C6H14N2O/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-40-30-13-9-23(16-28(30)35)31(37)34-41(38,39)21(20)2;7-1-2-8-3-5-9-6-4-8/h3,7,9-10,12-13,15-16,20-21,24,26H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37);1-7H2/b7-3+;/t20-,21+,24-,26+,32-;/m0./s1
InChIKeyFVAHJJUZRHNSIJ-DNWYLWARSA-N
MW727.37 g/mol
LogP4.73
Rot. Bonds2

About (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine

(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine (PubChem CID 158150314) has the molecular formula C38H51ClN4O6S and a molecular weight of 727.37 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine.

Molecular Properties

Compound Name(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine
PubChem CID158150314
Molecular FormulaC38H51ClN4O6S
Molecular Weight727.37 g/mol
Exact Mass726.32
IUPAC Name(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine
SMILESC[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.NCCN1CCOCC1
InChIInChI=1S/C32H37ClN2O5S.C6H14N2O/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-40-30-13-9-23(16-28(30)35)31(37)34-41(38,39)21(20)2;7-1-2-8-3-5-9-6-4-8/h3,7,9-10,12-13,15-16,20-21,24,26H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37);1-7H2/b7-3+;/t20-,21+,24-,26+,32-;/m0./s1
InChIKeyFVAHJJUZRHNSIJ-DNWYLWARSA-N
XLogP4.73
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.37
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine with MolForge

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Launch Full Analysis

Related Compounds

(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-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;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7',11',12'-trimethyl-7'-(2-morpholin-4-ylethoxy)-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;methane
CID 161247654
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(2-morpholin-4-ylethoxymethyl)-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 140924478
(3'R,4S,6'R,7'S,9'E,12'S,13'R)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one;(3'R,4S,6'R,7'S,9'E,12'S,13'S)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one
CID 159052668
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-7'-(4-morpholin-4-ylbut-1-ynyl)-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 160573394
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(morpholin-4-ylmethyl)-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 140924885
CID 138669175
CID 138669175
(3'R,4S,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-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 175725510
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-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 158994109
(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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 142537880
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-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 159882283
(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]-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 162456031
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(4-morpholin-4-ylbut-1-ynyl)-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'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(4-morpholin-4-ylbut-1-ynyl)-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 157441896

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine?
The IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine (CID 158150314) is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine.
What is the SMILES notation for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine?
The canonical SMILES for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine is C[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.NCCN1CCOCC1.
What is the InChIKey of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine?
The InChIKey is FVAHJJUZRHNSIJ-DNWYLWARSA-N. The full InChI is InChI=1S/C32H37ClN2O5S.C6H14N2O/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-40-30-13-9-23(16-28(30)35)31(37)34-41(38,39)21(20)2;7-1-2-8-3-5-9-6-4-8/h3,7,9-10,12-13,15-16,20-21,24,26H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37);1-7H2/b7-3+;/t20-,21+,24-,26+,32-;/m0./s1.
What are the key properties of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine?
(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine has a molecular weight of 727.37 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-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]-7',15'-dione;2-morpholin-4-ylethanamine is sourced from PubChem (CID 158150314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).