(3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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

C44H62ClN5O6S — CID 159803172

About (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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 159803172) has the molecular formula C44H62ClN5O6S and a molecular weight of 824.53 g/mol. Its IUPAC name is (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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: 159803172
• Molecular Formula: C44H62ClN5O6S
• Molecular Weight: 824.53 g/mol
• Exact Mass: 823.41
• IUPAC Name: (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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(=O)CCN1CCN2CCN(CC3(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]43)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)C[C@H]2C1
• InChI: InChI=1S/C44H62ClN5O6S/c1-30-6-4-16-44(53,28-48-19-21-49-20-18-47(17-14-31(2)51)25-37(49)26-48)39-11-8-35(39)24-50-27-43(15-5-7-33-22-36(45)10-12-38(33)43)29-56-41-13-9-34(23-40(41)50)42(52)46-57(54,55)32(30)3/h9-10,12-13,22-23,30,32,35,37,39,53H,4-8,11,14-21,24-29H2,1-3H3,(H,46,52)/t30-,32+,35-,37+,39+,43-,44?/m0/s1
• InChIKey: ADRIMUBIKZBWSD-YQQIPOEUSA-N
• XLogP: 5.12
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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 159803172) is (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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(=O)CCN1CCN2CCN(CC3(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]43)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)C[C@H]2C1.

What is the InChIKey of (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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 ADRIMUBIKZBWSD-YQQIPOEUSA-N. The full InChI is InChI=1S/C44H62ClN5O6S/c1-30-6-4-16-44(53,28-48-19-21-49-20-18-47(17-14-31(2)51)25-37(49)26-48)39-11-8-35(39)24-50-27-43(15-5-7-33-22-36(45)10-12-38(33)43)29-56-41-13-9-34(23-40(41)50)42(52)46-57(54,55)32(30)3/h9-10,12-13,22-23,30,32,35,37,39,53H,4-8,11,14-21,24-29H2,1-3H3,(H,46,52)/t30-,32+,35-,37+,39+,43-,44?/m0/s1.

What are the key properties of (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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 824.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,11'S,12'R)-7'-[[(9aR)-8-(3-oxobutyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-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 159803172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).