(3'R,4S,6'S,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-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

C40H56ClN5O4S — CID 154614706

IUPAC(3'R,4S,6'S,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-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
SMILESC[C@@H]1[C@@H](C)CCC[C@@H](CN2CCN3CCNC[C@@H]3C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C40H56ClN5O4S/c1-27-5-3-6-31(22-44-17-18-45-16-15-42-21-34(45)24-44)35-11-8-32(35)23-46-25-40(14-4-7-29-19-33(41)10-12-36(29)40)26-50-38-13-9-30(20-37(38)46)39(47)43-51(48,49)28(27)2/h9-10,12-13,19-20,27-28,31-32,34-35,42H,3-8,11,14-18,21-26H2,1-2H3,(H,43,47)/t27-,28+,31-,32-,34+,35-,40-/m0/s1
InChIKeyZRRRWRWKYRDAIT-WVGVUHABSA-N
MW738.44 g/mol
LogP5.31
Rot. Bonds2

About (3'R,4S,6'S,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-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'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-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 154614706) has the molecular formula C40H56ClN5O4S and a molecular weight of 738.44 g/mol. Its IUPAC name is (3'R,4S,6'S,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-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'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-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 CID154614706
Molecular FormulaC40H56ClN5O4S
Molecular Weight738.44 g/mol
Exact Mass737.37
IUPAC Name(3'R,4S,6'S,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-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
SMILESC[C@@H]1[C@@H](C)CCC[C@@H](CN2CCN3CCNC[C@@H]3C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C40H56ClN5O4S/c1-27-5-3-6-31(22-44-17-18-45-16-15-42-21-34(45)24-44)35-11-8-32(35)23-46-25-40(14-4-7-29-19-33(41)10-12-36(29)40)26-50-38-13-9-30(20-37(38)46)39(47)43-51(48,49)28(27)2/h9-10,12-13,19-20,27-28,31-32,34-35,42H,3-8,11,14-18,21-26H2,1-2H3,(H,43,47)/t27-,28+,31-,32-,34+,35-,40-/m0/s1
InChIKeyZRRRWRWKYRDAIT-WVGVUHABSA-N
XLogP5.31
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.44
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3'R,4S,6'S,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-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 with MolForge

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Related Compounds

(3'R,4S,6'S,7'S,11'S,12'R)-7'-[[(9aR)-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 142537736
(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
(19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 142537890
(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
(7'R)-7-chloro-7'-(methoxymethyl)-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 142537833
(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
(3'R,4S,6'S,7'R,11'S,12'R)-7'-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-13'-methylidene-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-7'-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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'R,11'S,12'R)-7-chloro-7'-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-11',12'-dimethyl-13'-methylidene-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 160774334
(3'R,4S,6'R,7'S,11'S,12'R)-7'-[(3aS,6aR)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-2-yl]-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 155640446
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[(S)-hydroxy-(4-methylpiperazin-1-yl)methyl]-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 154614710
(4S,7'R,12'R)-7-chloro-11',12'-dimethyl-7'-(morpholine-4-carbonyl)-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 142537880
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[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 154614732
(7'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]spiro[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 155042392

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'S,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-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'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-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 154614706) is (3'R,4S,6'S,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-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'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-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'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-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@@H](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'S,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-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 ZRRRWRWKYRDAIT-WVGVUHABSA-N. The full InChI is InChI=1S/C40H56ClN5O4S/c1-27-5-3-6-31(22-44-17-18-45-16-15-42-21-34(45)24-44)35-11-8-32(35)23-46-25-40(14-4-7-29-19-33(41)10-12-36(29)40)26-50-38-13-9-30(20-37(38)46)39(47)43-51(48,49)28(27)2/h9-10,12-13,19-20,27-28,31-32,34-35,42H,3-8,11,14-18,21-26H2,1-2H3,(H,43,47)/t27-,28+,31-,32-,34+,35-,40-/m0/s1.
What are the key properties of (3'R,4S,6'S,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-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'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-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 738.44 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'S,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-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 154614706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).