(3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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

C41H53ClN4O6S — CID 138669304

About (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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 (PubChem CID 138669304) has the molecular formula C41H53ClN4O6S and a molecular weight of 765.42 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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
• PubChem CID: 138669304
• Molecular Formula: C41H53ClN4O6S
• Molecular Weight: 765.42 g/mol
• Exact Mass: 764.34
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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
• SMILES: CC#CCN1CCN(C[C@@]2(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1=O
• InChI: InChI=1S/C41H53ClN4O6S/c1-4-5-18-45-20-19-44(24-38(45)47)26-41(49)17-6-8-28(2)29(3)53(50,51)43-39(48)31-11-15-37-36(22-31)46(23-32-10-13-35(32)41)25-40(27-52-37)16-7-9-30-21-33(42)12-14-34(30)40/h11-12,14-15,21-22,28-29,32,35,49H,6-10,13,16-20,23-27H2,1-3H3,(H,43,48)/t28-,29+,32-,35+,40-,41-/m0/s1
• InChIKey: JCZKUKYQXVKFPK-UZBZKKSMSA-N
• XLogP: 5.01
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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?

The IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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 138669304) is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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.

What is the SMILES notation for (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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?

The canonical SMILES for (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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 is CC#CCN1CCN(C[C@@]2(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1=O.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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?

The InChIKey is JCZKUKYQXVKFPK-UZBZKKSMSA-N. The full InChI is InChI=1S/C41H53ClN4O6S/c1-4-5-18-45-20-19-44(24-38(45)47)26-41(49)17-6-8-28(2)29(3)53(50,51)43-39(48)31-11-15-37-36(22-31)46(23-32-10-13-35(32)41)25-40(27-52-37)16-7-9-30-21-33(42)12-14-34(30)40/h11-12,14-15,21-22,28-29,32,35,49H,6-10,13,16-20,23-27H2,1-3H3,(H,43,48)/t28-,29+,32-,35+,40-,41-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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 has a molecular weight of 765.42 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 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,12'R)-7'-[(4-but-2-ynyl-3-oxopiperazin-1-yl)methyl]-7-chloro-7'-hydroxy-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 is sourced from PubChem (CID 138669304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).