1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile

About 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile

1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile (PubChem CID 138668746) has the molecular formula C39H49ClN4O5S and a molecular weight of 721.36 g/mol. Its IUPAC name is 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile.

Molecular Properties

Compound Name	1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile
PubChem CID	138668746
Molecular Formula	C39H49ClN4O5S
Molecular Weight	721.36 g/mol
Exact Mass	720.31
IUPAC Name	1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile
SMILES	CO[C@]1(CN2CC(C)(C#N)C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI	InChI=1S/C39H49ClN4O5S/c1-26-7-5-16-39(48-4,24-43-21-37(3,20-41)22-43)33-12-9-30(33)19-44-23-38(15-6-8-28-17-31(40)11-13-32(28)38)25-49-35-14-10-29(18-34(35)44)36(45)42-50(46,47)27(26)2/h5,10-11,13-14,16-18,26-27,30,33H,6-9,12,15,19,21-25H2,1-4H3,(H,42,45)/b16-5+/t26-,27+,30-,33+,38-,39-/m0/s1
InChIKey	QFSFIICFQAAMQO-KMAAAETISA-N
XLogP	6.11
TPSA	111.97 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.36
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile?

The IUPAC name of 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile (CID 138668746) is 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile.

What is the SMILES notation for 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile?

The canonical SMILES for 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile is CO[C@]1(CN2CC(C)(C#N)C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile?

The InChIKey is QFSFIICFQAAMQO-KMAAAETISA-N. The full InChI is InChI=1S/C39H49ClN4O5S/c1-26-7-5-16-39(48-4,24-43-21-37(3,20-41)22-43)33-12-9-30(33)19-44-23-38(15-6-8-28-17-31(40)11-13-32(28)38)25-49-35-14-10-29(18-34(35)44)36(45)42-50(46,47)27(26)2/h5,10-11,13-14,16-18,26-27,30,33H,6-9,12,15,19,21-25H2,1-4H3,(H,42,45)/b16-5+/t26-,27+,30-,33+,38-,39-/m0/s1.

What are the key properties of 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile?

Where does this data come from?

All data for 1-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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'-yl]methyl]-3-methylazetidine-3-carbonitrile is sourced from PubChem (CID 138668746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).