(1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione

C43H51N5O7S — CID 143401524

About (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione

(1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione (PubChem CID 143401524) has the molecular formula C43H51N5O7S and a molecular weight of 781.98 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione
• PubChem CID: 143401524
• Molecular Formula: C43H51N5O7S
• Molecular Weight: 781.98 g/mol
• Exact Mass: 781.35
• IUPAC Name: (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione
• SMILES: COc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C3OC3O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1
• InChI: InChI=1S/C43H51N5O7S/c1-25(2)33-24-56-40(45-33)32-20-36(31-16-17-35(53-5)26(3)37(31)44-32)54-30-19-34-39(49)46-43(38-41(50)55-38)21-28(43)11-9-7-6-8-10-18-47(42(51)48(34)23-30)22-27-12-14-29(52-4)15-13-27/h9,11-17,20,24-25,28,30,34,38,41,50H,6-8,10,18-19,21-23H2,1-5H3,(H,46,49)/b11-9-/t28-,30-,34+,38?,41?,43-/m1/s1
• InChIKey: OPVQBXJHERKVOM-GPRDDJQFSA-N
• XLogP: 6.97
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.98
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?

The IUPAC name of (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione (CID 143401524) is (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione.

What is the SMILES notation for (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?

The canonical SMILES for (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione is COc1ccc(CN2CCCCC/C=C\[C@@H]3C[C@@]3(C3OC3O)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1.

What is the InChIKey of (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?

The InChIKey is OPVQBXJHERKVOM-GPRDDJQFSA-N. The full InChI is InChI=1S/C43H51N5O7S/c1-25(2)33-24-56-40(45-33)32-20-36(31-16-17-35(53-5)26(3)37(31)44-32)54-30-19-34-39(49)46-43(38-41(50)55-38)21-28(43)11-9-7-6-8-10-18-47(42(51)48(34)23-30)22-27-12-14-29(52-4)15-13-27/h9,11-17,20,24-25,28,30,34,38,41,50H,6-8,10,18-19,21-23H2,1-5H3,(H,46,49)/b11-9-/t28-,30-,34+,38?,41?,43-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?

(1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione has a molecular weight of 781.98 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,18R)-4-(3-hydroxyoxiran-2-yl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione is sourced from PubChem (CID 143401524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).