(3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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

C39H55ClN4O3S — CID 159630276

About (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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 (PubChem CID 159630276) has the molecular formula C39H55ClN4O3S and a molecular weight of 695.41 g/mol. Its IUPAC name is (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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.

Molecular Properties

• Compound Name: (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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
• PubChem CID: 159630276
• Molecular Formula: C39H55ClN4O3S
• Molecular Weight: 695.41 g/mol
• Exact Mass: 694.37
• IUPAC Name: (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](CN2CCN(C)CC2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H55ClN4O3S/c1-27-7-5-8-31(23-43-19-17-42(3)18-20-43)34-13-10-32(34)24-44-25-39(16-6-9-29-21-33(40)12-14-35(29)39)26-47-37-15-11-30(22-36(37)44)38(45)41-48(4,46)28(27)2/h11-12,14-15,21-22,27-28,31-32,34H,4-10,13,16-20,23-26H2,1-3H3,(H,41,45,46)/t27-,28+,31+,32-,34-,39-,48?/m0/s1
• InChIKey: FVSUKYGRJBEVHH-UBNULFPPSA-N
• XLogP: 6.27
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.41
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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?

The IUPAC name of (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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 159630276) is (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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.

What is the SMILES notation for (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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?

The canonical SMILES for (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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 is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](CN2CCN(C)CC2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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?

The InChIKey is FVSUKYGRJBEVHH-UBNULFPPSA-N. The full InChI is InChI=1S/C39H55ClN4O3S/c1-27-7-5-8-31(23-43-19-17-42(3)18-20-43)34-13-10-32(34)24-44-25-39(16-6-9-29-21-33(40)12-14-35(29)39)26-47-37-15-11-30(22-36(37)44)38(45)41-48(4,46)28(27)2/h11-12,14-15,21-22,27-28,31-32,34H,4-10,13,16-20,23-26H2,1-3H3,(H,41,45,46)/t27-,28+,31+,32-,34-,39-,48?/m0/s1.

What are the key properties of (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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 has a molecular weight of 695.41 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'S,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-[(4-methylpiperazin-1-yl)methyl]-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 is sourced from PubChem (CID 159630276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).