(3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one

C42H58ClN5O5S — CID 142537688

About (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 142537688) has the molecular formula C42H58ClN5O5S and a molecular weight of 780.48 g/mol. Its IUPAC name is (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 142537688
• Molecular Formula: C42H58ClN5O5S
• Molecular Weight: 780.48 g/mol
• Exact Mass: 779.38
• IUPAC Name: (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one
• SMILES: CC(=O)N1CCN2CCN(C[C@H]3CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@@H]34)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)C[C@H]2C1
• InChI: InChI=1S/C42H58ClN5O5S/c1-28-6-4-7-33(22-45-16-17-46-18-19-47(30(3)49)25-36(46)24-45)37-12-9-34(37)23-48-26-42(15-5-8-31-20-35(43)11-13-38(31)42)27-53-40-14-10-32(21-39(40)48)41(50)44-54(51,52)29(28)2/h10-11,13-14,20-21,28-29,33-34,36-37H,4-9,12,15-19,22-27H2,1-3H3,(H,44,50)/t28-,29+,33+,34-,36-,37-,42-/m0/s1
• InChIKey: ROIWWOCSOOXBFV-JDEJBRJMSA-N
• XLogP: 5.57
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.48
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one (CID 142537688) is (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-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'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one is CC(=O)N1CCN2CCN(C[C@H]3CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@@H]34)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)C[C@H]2C1.

What is the InChIKey of (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one?

The InChIKey is ROIWWOCSOOXBFV-JDEJBRJMSA-N. The full InChI is InChI=1S/C42H58ClN5O5S/c1-28-6-4-7-33(22-45-16-17-46-18-19-47(30(3)49)25-36(46)24-45)37-12-9-34(37)23-48-26-42(15-5-8-31-20-35(43)11-13-38(31)42)27-53-40-14-10-32(21-39(40)48)41(50)44-54(51,52)29(28)2/h10-11,13-14,20-21,28-29,33-34,36-37H,4-9,12,15-19,22-27H2,1-3H3,(H,44,50)/t28-,29+,33+,34-,36-,37-,42-/m0/s1.

What are the key properties of (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one?

(3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 780.48 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aS)-2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 142537688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).