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

Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-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'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 157323045) has the molecular formula C43H57ClN4O5S and a molecular weight of 777.47 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

Compound Name	(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
PubChem CID	157323045
Molecular Formula	C43H57ClN4O5S
Molecular Weight	777.47 g/mol
Exact Mass	776.37
IUPAC Name	(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one
SMILES	C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](CN2C[C@H]4CCCCN4CC2=O)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI	InChI=1S/C43H57ClN4O5S/c1-29-9-7-19-43(52-3,27-48-24-35-11-5-6-20-46(35)25-40(48)49)37-15-12-33(37)23-47-26-42(18-8-10-31-21-34(44)14-16-36(31)42)28-53-39-17-13-32(22-38(39)47)41(50)45-54(4,51)30(29)2/h7,13-14,16-17,19,21-22,29-30,33,35,37H,4-6,8-12,15,18,20,23-28H2,1-3H3,(H,45,50,51)/b19-7+/t29-,30+,33-,35+,37+,42-,43-,54?/m0/s1
InChIKey	KPLCJBKUPIVJKY-RNRFYPRWSA-N
XLogP	6.27
TPSA	91.42 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.47
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Analyze (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-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'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one (CID 157323045) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one.

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

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](CN2C[C@H]4CCCCN4CC2=O)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

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

The InChIKey is KPLCJBKUPIVJKY-RNRFYPRWSA-N. The full InChI is InChI=1S/C43H57ClN4O5S/c1-29-9-7-19-43(52-3,27-48-24-35-11-5-6-20-46(35)25-40(48)49)37-15-12-33(37)23-47-26-42(18-8-10-31-21-34(44)14-16-36(31)42)28-53-39-17-13-32(22-38(39)47)41(50)45-54(4,51)30(29)2/h7,13-14,16-17,19,21-22,29-30,33,35,37H,4-6,8-12,15,18,20,23-28H2,1-3H3,(H,45,50,51)/b19-7+/t29-,30+,33-,35+,37+,42-,43-,54?/m0/s1.

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

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-3-oxo-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 157323045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).