(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one — IUPAC name, SMILES, InChIKey & properties

Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 138669834) has the molecular formula C45H63ClN4O5S and a molecular weight of 807.54 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

Compound Name	(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one
PubChem CID	138669834
Molecular Formula	C45H63ClN4O5S
Molecular Weight	807.54 g/mol
Exact Mass	806.42
IUPAC Name	(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one
SMILES	CC(C)CO[C@@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI	InChI=1S/C45H63ClN4O5S/c1-31(2)27-55-45(29-48-21-22-49-20-6-5-11-38(49)26-48)19-7-9-32(3)33(4)56(52,53)47-43(51)35-13-17-42-41(24-35)50(25-36-12-15-40(36)45)28-44(30-54-42)18-8-10-34-23-37(46)14-16-39(34)44/h7,13-14,16-17,19,23-24,31-33,36,38,40H,5-6,8-12,15,18,20-22,25-30H2,1-4H3,(H,47,51)/b19-7+/t32-,33+,36-,38+,40+,44-,45+/m0/s1
InChIKey	QHYKBEGXORANTR-LPOVZIJDSA-N
XLogP	7.46
TPSA	91.42 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.54
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one (CID 138669834) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one is CC(C)CO[C@@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is QHYKBEGXORANTR-LPOVZIJDSA-N. The full InChI is InChI=1S/C45H63ClN4O5S/c1-31(2)27-55-45(29-48-21-22-49-20-6-5-11-38(49)26-48)19-7-9-32(3)33(4)56(52,53)47-43(51)35-13-17-42-41(24-35)50(25-36-12-15-40(36)45)28-44(30-54-42)18-8-10-34-23-37(46)14-16-39(34)44/h7,13-14,16-17,19,23-24,31-33,36,38,40H,5-6,8-12,15,18,20-22,25-30H2,1-4H3,(H,47,51)/b19-7+/t32-,33+,36-,38+,40+,44-,45+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one?

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-11',12'-dimethyl-7'-(2-methylpropoxy)-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-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 138669834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).