(1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C44H52N6O8S2 — CID 70319910

About (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 70319910) has the molecular formula C44H52N6O8S2 and a molecular weight of 857.07 g/mol. Its IUPAC name is (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 70319910
• Molecular Formula: C44H52N6O8S2
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.33
• IUPAC Name: (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc(CN2CCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5cc(OC)ccc45)CN3C2=O)cc1
• InChI: InChI=1S/C44H52N6O8S2/c1-27(2)36-26-59-40(46-36)35-22-38(33-16-15-31(57-5)20-34(33)45-35)58-32-21-37-39(51)47-44(41(52)48-60(54,55)43(3)17-18-43)23-29(44)10-8-6-7-9-19-49(42(53)50(37)25-32)24-28-11-13-30(56-4)14-12-28/h8,10-16,20,22,26-27,29,32,37H,6-7,9,17-19,21,23-25H2,1-5H3,(H,47,51)(H,48,52)/b10-8-/t29-,32-,37+,44-/m1/s1
• InChIKey: YBUBDFWPMOOFSV-GWENUDIHSA-N
• XLogP: 6.56
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 70319910) is (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc(CN2CCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5cc(OC)ccc45)CN3C2=O)cc1.

What is the InChIKey of (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is YBUBDFWPMOOFSV-GWENUDIHSA-N. The full InChI is InChI=1S/C44H52N6O8S2/c1-27(2)36-26-59-40(46-36)35-22-38(33-16-15-31(57-5)20-34(33)45-35)58-32-21-37-39(51)47-44(41(52)48-60(54,55)43(3)17-18-43)23-29(44)10-8-6-7-9-19-49(42(53)50(37)25-32)24-28-11-13-30(56-4)14-12-28/h8,10-16,20,22,26-27,29,32,37H,6-7,9,17-19,21,23-25H2,1-5H3,(H,47,51)(H,48,52)/b10-8-/t29-,32-,37+,44-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 857.07 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,17R)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 70319910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).