2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C44H65ClN4O5S — CID 142442903

About 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142442903) has the molecular formula C44H65ClN4O5S and a molecular weight of 797.55 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142442903
• Molecular Formula: C44H65ClN4O5S
• Molecular Weight: 797.55 g/mol
• Exact Mass: 796.44
• IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: C1CCN2CCNCC2C1.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1[C@@](C)(OC)/C=C/CC(C)C(CCOC)S(=O)NC3=O
• InChI: InChI=1S/C36H49ClN2O5S.C8H16N2/c1-6-8-25-19-29(37)12-13-30(25)28-22-39-21-27-10-14-31(27)36(3,43-5)17-7-9-24(2)34(16-18-42-4)45(41)38-35(40)26-11-15-33(44-23-28)32(39)20-26;1-2-5-10-6-4-9-7-8(10)3-1/h7,11-13,15,17,19-20,24,27-28,31,34H,6,8-10,14,16,18,21-23H2,1-5H3,(H,38,40);8-9H,1-7H2/b17-7+;/t24?,27?,28?,31?,34?,36-,45?;/m0./s1
• InChIKey: NCHNPQZWCAHQPJ-RPOPRXRISA-N
• XLogP: 7.55
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.55
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142442903) is 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is C1CCN2CCNCC2C1.CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1[C@@](C)(OC)/C=C/CC(C)C(CCOC)S(=O)NC3=O.

What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is NCHNPQZWCAHQPJ-RPOPRXRISA-N. The full InChI is InChI=1S/C36H49ClN2O5S.C8H16N2/c1-6-8-25-19-29(37)12-13-30(25)28-22-39-21-27-10-14-31(27)36(3,43-5)17-7-9-24(2)34(16-18-42-4)45(41)38-35(40)26-11-15-33(44-23-28)32(39)20-26;1-2-5-10-6-4-9-7-8(10)3-1/h7,11-13,15,17,19-20,24,27-28,31,34H,6,8-10,14,16,18,21-23H2,1-5H3,(H,38,40);8-9H,1-7H2/b17-7+;/t24?,27?,28?,31?,34?,36-,45?;/m0./s1.

What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 797.55 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;(7S,8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-(2-methoxyethyl)-7,11-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 142442903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).