N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H54N6O8S2 — CID 66870829

About N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 66870829) has the molecular formula C45H54N6O8S2 and a molecular weight of 871.09 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 66870829
• Molecular Formula: C45H54N6O8S2
• Molecular Weight: 871.09 g/mol
• Exact Mass: 870.34
• IUPAC Name: N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc(CN2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1
• InChI: InChI=1S/C45H54N6O8S2/c1-27(2)36-26-60-42(47-36)35-22-39(34-18-19-38(58-5)28(3)40(34)46-35)59-32-21-37-41(52)48-45(43(53)49-61(55,56)33-16-17-33)23-30(45)11-9-7-6-8-10-20-50(44(54)51(37)25-32)24-29-12-14-31(57-4)15-13-29/h9,11-15,18-19,22,26-27,30,32-33,37H,6-8,10,16-17,20-21,23-25H2,1-5H3,(H,48,52)(H,49,53)
• InChIKey: QWIZBLRYNMJKOW-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.09
LogP ≤ 5	6.86
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 N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 66870829) is N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc(CN2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1.

What is the InChIKey of N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is QWIZBLRYNMJKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6O8S2/c1-27(2)36-26-60-42(47-36)35-22-39(34-18-19-38(58-5)28(3)40(34)46-35)59-32-21-37-41(52)48-45(43(53)49-61(55,56)33-16-17-33)23-30(45)11-9-7-6-8-10-20-50(44(54)51(37)25-32)24-29-12-14-31(57-4)15-13-29/h9,11-15,18-19,22,26-27,30,32-33,37H,6-8,10,16-17,20-21,23-25H2,1-5H3,(H,48,52)(H,49,53).

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

N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 871.09 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 66870829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).