(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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

C40H56ClN5O5S — CID 140924877

About (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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 140924877) has the molecular formula C40H56ClN5O5S and a molecular weight of 754.44 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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: 140924877
• Molecular Formula: C40H56ClN5O5S
• Molecular Weight: 754.44 g/mol
• Exact Mass: 753.37
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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: C[C@@H]1[C@@H](C)CCC[C@](O)(CN2CCN3CCNC[C@@H]3C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C40H56ClN5O5S/c1-27-5-3-14-40(48,25-44-17-18-45-16-15-42-21-33(45)23-44)35-10-7-31(35)22-46-24-39(13-4-6-29-19-32(41)9-11-34(29)39)26-51-37-12-8-30(20-36(37)46)38(47)43-52(49,50)28(27)2/h8-9,11-12,19-20,27-28,31,33,35,42,48H,3-7,10,13-18,21-26H2,1-2H3,(H,43,47)/t27-,28+,31-,33+,35+,39-,40-/m0/s1
• InChIKey: MJDANJFDKRXPDW-YVFHFAPTSA-N
• XLogP: 4.43
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.44
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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 140924877) is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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 C[C@@H]1[C@@H](C)CCC[C@](O)(CN2CCN3CCNC[C@@H]3C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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 MJDANJFDKRXPDW-YVFHFAPTSA-N. The full InChI is InChI=1S/C40H56ClN5O5S/c1-27-5-3-14-40(48,25-44-17-18-45-16-15-42-21-33(45)23-44)35-10-7-31(35)22-46-24-39(13-4-6-29-19-32(41)9-11-34(29)39)26-51-37-12-8-30(20-36(37)46)38(47)43-52(49,50)28(27)2/h8-9,11-12,19-20,27-28,31,33,35,42,48H,3-7,10,13-18,21-26H2,1-2H3,(H,43,47)/t27-,28+,31-,33+,35+,39-,40-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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 754.44 g/mol, XLogP of 4.43, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[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 140924877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).