(4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one — IUPAC name, SMILES, InChIKey & properties

Name: (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one

(4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 163739233) has the molecular formula C41H54ClN5O6S and a molecular weight of 780.43 g/mol. Its IUPAC name is (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

Compound Name	(4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one
PubChem CID	163739233
Molecular Formula	C41H54ClN5O6S
Molecular Weight	780.43 g/mol
Exact Mass	779.35
IUPAC Name	(4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one
SMILES	CO[C@@]1(CN2CCN3CCOC[C@@H]3C2)/C=C/C[C@H](C)C(C)S(=O)(=O)NC(=O)c2ccc3c(n2)N(CC24CC(C2)[C@H]41)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI	InChI=1S/C41H54ClN5O6S/c1-27-6-4-13-41(51-3,25-45-14-15-46-16-17-52-22-32(46)21-45)36-30-19-40(36,20-30)24-47-23-39(12-5-7-29-18-31(42)8-9-33(29)39)26-53-35-11-10-34(43-37(35)47)38(48)44-54(49,50)28(27)2/h4,8-11,13,18,27-28,30,32,36H,5-7,12,14-17,19-26H2,1-3H3,(H,44,48)/b13-4+/t27-,28?,30?,32-,36+,39-,40?,41+/m0/s1
InChIKey	LGIBCPRKXVXAOL-DNDJZOBGSA-N
XLogP	4.68
TPSA	113.54 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.43
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Analyze (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 163739233) is (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one is CO[C@@]1(CN2CCN3CCOC[C@@H]3C2)/C=C/C[C@H](C)C(C)S(=O)(=O)NC(=O)c2ccc3c(n2)N(CC24CC(C2)[C@H]41)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is LGIBCPRKXVXAOL-DNDJZOBGSA-N. The full InChI is InChI=1S/C41H54ClN5O6S/c1-27-6-4-13-41(51-3,25-45-14-15-46-16-17-52-22-32(46)21-45)36-30-19-40(36,20-30)24-47-23-39(12-5-7-29-18-31(42)8-9-33(29)39)26-53-35-11-10-34(43-37(35)47)38(48)44-54(49,50)28(27)2/h4,8-11,13,18,27-28,30,32,36H,5-7,12,14-17,19-26H2,1-3H3,(H,44,48)/b13-4+/t27-,28?,30?,32-,36+,39-,40?,41+/m0/s1.

What are the key properties of (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one?

Where does this data come from?

All data for (4S,6'R,7'S,8'E,11'S)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazapentacyclo[14.7.2.13,5.03,6.019,24]hexacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 163739233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).