(8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C41H57ClN4O4S — CID 142444757

About (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142444757) has the molecular formula C41H57ClN4O4S and a molecular weight of 737.45 g/mol. Its IUPAC name is (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-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: (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142444757
• Molecular Formula: C41H57ClN4O4S
• Molecular Weight: 737.45 g/mol
• Exact Mass: 736.38
• IUPAC Name: (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCCCC2C1)/C=C/[C@H](C)C(C)CS(=O)(=O)NC3=O
• InChI: InChI=1S/C41H57ClN4O4S/c1-4-7-30-20-35(42)13-15-37(30)34-24-46-23-33-11-14-38(33)32(22-44-18-19-45-17-6-5-8-36(45)25-44)10-9-28(2)29(3)27-51(48,49)43-41(47)31-12-16-40(50-26-34)39(46)21-31/h9-10,12-13,15-16,20-21,28-29,32-34,36,38H,4-8,11,14,17-19,22-27H2,1-3H3,(H,43,47)/b10-9+/t28-,29?,32?,33?,34?,36?,38?/m0/s1
• InChIKey: APIBPTDEFKZDND-FXUOXGAZSA-N
• XLogP: 6.99
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.45
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-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 (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142444757) is (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-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 (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-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 (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN2CCCCC2C1)/C=C/[C@H](C)C(C)CS(=O)(=O)NC3=O.

What is the InChIKey of (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is APIBPTDEFKZDND-FXUOXGAZSA-N. The full InChI is InChI=1S/C41H57ClN4O4S/c1-4-7-30-20-35(42)13-15-37(30)34-24-46-23-33-11-14-38(33)32(22-44-18-19-45-17-6-5-8-36(45)25-44)10-9-28(2)29(3)27-51(48,49)43-41(47)31-12-16-40(50-26-34)39(46)21-31/h9-10,12-13,15-16,20-21,28-29,32-34,36,38H,4-8,11,14,17-19,22-27H2,1-3H3,(H,43,47)/b10-9+/t28-,29?,32?,33?,34?,36?,38?/m0/s1.

What are the key properties of (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-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 737.45 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-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 142444757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).