(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione

C31H37ClN2O5S — CID 160625550

IUPAC(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione
SMILESC[C@H]1CCCCC(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C31H37ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h9-10,12-13,15-16,20,23,25H,2-8,11,14,17-19H2,1H3,(H,33,36)/t20-,23-,25+,31-/m0/s1
InChIKeyCHPQZJKHBUWBIH-AZDPSLKZSA-N
MW585.17 g/mol
LogP5.43
Rot. Bonds

About (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione

(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione (PubChem CID 160625550) has the molecular formula C31H37ClN2O5S and a molecular weight of 585.17 g/mol. Its IUPAC name is (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione.

Molecular Properties

Compound Name(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione
PubChem CID160625550
Molecular FormulaC31H37ClN2O5S
Molecular Weight585.17 g/mol
Exact Mass584.21
IUPAC Name(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione
SMILESC[C@H]1CCCCC(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C31H37ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h9-10,12-13,15-16,20,23,25H,2-8,11,14,17-19H2,1H3,(H,33,36)/t20-,23-,25+,31-/m0/s1
InChIKeyCHPQZJKHBUWBIH-AZDPSLKZSA-N
XLogP5.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.17
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'R,4S,6'R,9'S,12'R)-7-chloro-9',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]-7',15'-dione
CID 159222754
(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-7',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 138669841
(3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-9'-(dimethylamino)-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]-7',15'-dione;(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-9'-(dimethylamino)-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]-7',15'-dione
CID 161009021
(3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one
CID 162456674
(3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen
CID 161144628
(3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732567
(3R,6R,7R,8Z,11R,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732644
(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-7',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;(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-7'-hydroxy-7',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;(3'R,4S,6'R,7'R,8'E,12'S)-7-chloro-7'-hydroxy-7',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;(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-7'-hydroxy-7',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 158365388
(3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-hydroxy-10',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 162456261
(3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]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]-7',15'-dione
CID 157383685
(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,12'R)-7-chloro-7'-hydroxy-13',13'-dioxo-12'-propan-2-ylspiro[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 158736304

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione?
The IUPAC name of (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione (CID 160625550) is (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione.
What is the SMILES notation for (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione?
The canonical SMILES for (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione is C[C@H]1CCCCC(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione?
The InChIKey is CHPQZJKHBUWBIH-AZDPSLKZSA-N. The full InChI is InChI=1S/C31H37ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h9-10,12-13,15-16,20,23,25H,2-8,11,14,17-19H2,1H3,(H,33,36)/t20-,23-,25+,31-/m0/s1.
What are the key properties of (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione?
(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione has a molecular weight of 585.17 g/mol, XLogP of 5.43, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione is sourced from PubChem (CID 160625550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).