(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane

C40H55ClIN5O5S — CID 161386158

About (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane

(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane (PubChem CID 161386158) has the molecular formula C40H55ClIN5O5S and a molecular weight of 880.33 g/mol. Its IUPAC name is (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane.

Molecular Properties

• Compound Name: (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane
• PubChem CID: 161386158
• Molecular Formula: C40H55ClIN5O5S
• Molecular Weight: 880.33 g/mol
• Exact Mass: 879.27
• IUPAC Name: (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane
• SMILES: C1CCN2CCNC[C@H]2C1.CI.C[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C31H36ClN3O5S.C8H16N2.CH3I/c1-19-5-3-7-27(36)24-10-8-22(24)16-35-17-31(14-4-6-21-15-23(32)9-11-25(21)31)18-40-28-13-12-26(33-29(28)35)30(37)34-41(38,39)20(19)2;1-2-5-10-6-4-9-7-8(10)3-1;1-2/h3,7,9,11-13,15,19-20,22,24H,4-6,8,10,14,16-18H2,1-2H3,(H,34,37);8-9H,1-7H2;1H3/b7-3+;;/t19-,20+,22-,24+,31-;8-;/m01./s1
• InChIKey: VSJJWJFLGKHFIT-YFBUNAHNSA-N
• XLogP: 6.34
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.33
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane?

The IUPAC name of (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane (CID 161386158) is (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane.

What is the SMILES notation for (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane?

The canonical SMILES for (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane is C1CCN2CCNC[C@H]2C1.CI.C[C@@H]1[C@@H](C)C/C=C/C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O.

What is the InChIKey of (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane?

The InChIKey is VSJJWJFLGKHFIT-YFBUNAHNSA-N. The full InChI is InChI=1S/C31H36ClN3O5S.C8H16N2.CH3I/c1-19-5-3-7-27(36)24-10-8-22(24)16-35-17-31(14-4-6-21-15-23(32)9-11-25(21)31)18-40-28-13-12-26(33-29(28)35)30(37)34-41(38,39)20(19)2;1-2-5-10-6-4-9-7-8(10)3-1;1-2/h3,7,9,11-13,15,19-20,22,24H,4-6,8,10,14,16-18H2,1-2H3,(H,34,37);8-9H,1-7H2;1H3/b7-3+;;/t19-,20+,22-,24+,31-;8-;/m01./s1.

What are the key properties of (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane?

(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane has a molecular weight of 880.33 g/mol, XLogP of 6.34, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione;iodomethane is sourced from PubChem (CID 161386158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).