(7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

C40H53ClN4O5S — CID 142445026

About (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

(7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (PubChem CID 142445026) has the molecular formula C40H53ClN4O5S and a molecular weight of 737.41 g/mol. Its IUPAC name is (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.

Molecular Properties

• Compound Name: (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• PubChem CID: 142445026
• Molecular Formula: C40H53ClN4O5S
• Molecular Weight: 737.41 g/mol
• Exact Mass: 736.34
• IUPAC Name: (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
• SMILES: C#CCN1CCN(C[C@]2(O)CCCC(C)C(C)S(=O)NC(=O)c3ccc4c(c3)N(CC(c3ccc(Cl)cc3CCC)CO4)CC3CCC32)CC1=O
• InChI: InChI=1S/C40H53ClN4O5S/c1-5-8-29-20-33(41)12-13-34(29)32-23-45-22-31-10-14-35(31)40(48,26-43-18-19-44(17-6-2)38(46)24-43)16-7-9-27(3)28(4)51(49)42-39(47)30-11-15-37(50-25-32)36(45)21-30/h2,11-13,15,20-21,27-28,31-32,35,48H,5,7-10,14,16-19,22-26H2,1,3-4H3,(H,42,47)/t27?,28?,31?,32?,35?,40-,51?/m1/s1
• InChIKey: NBFMROXIABURRP-QJCHQRAUSA-N
• XLogP: 5.41
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.41
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The IUPAC name of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (CID 142445026) is (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.

What is the SMILES notation for (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The canonical SMILES for (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is C#CCN1CCN(C[C@]2(O)CCCC(C)C(C)S(=O)NC(=O)c3ccc4c(c3)N(CC(c3ccc(Cl)cc3CCC)CO4)CC3CCC32)CC1=O.

What is the InChIKey of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

The InChIKey is NBFMROXIABURRP-QJCHQRAUSA-N. The full InChI is InChI=1S/C40H53ClN4O5S/c1-5-8-29-20-33(41)12-13-34(29)32-23-45-22-31-10-14-35(31)40(48,26-43-18-19-44(17-6-2)38(46)24-43)16-7-9-27(3)28(4)51(49)42-39(47)30-11-15-37(50-25-32)36(45)21-30/h2,11-13,15,20-21,27-28,31-32,35,48H,5,7-10,14,16-19,22-26H2,1,3-4H3,(H,42,47)/t27?,28?,31?,32?,35?,40-,51?/m1/s1.

What are the key properties of (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?

(7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one has a molecular weight of 737.41 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-7-[(3-oxo-4-prop-2-ynylpiperazin-1-yl)methyl]-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is sourced from PubChem (CID 142445026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).