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

C46H61N7O8S2 — CID 91215557

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

N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91215557) has the molecular formula C46H61N7O8S2 and a molecular weight of 904.17 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91215557
• Molecular Formula: C46H61N7O8S2
• Molecular Weight: 904.17 g/mol
• Exact Mass: 903.40
• IUPAC Name: N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCC1CCN(C(=O)NC2CCCCCC=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/C46H61N7O8S2/c1-6-29-18-20-52(21-19-29)45(57)49-34-13-11-9-7-8-10-12-30-24-46(30,44(56)51-63(58,59)32-14-15-32)50-41(54)37-22-31(25-53(37)43(34)55)61-39-23-35(42-48-36(26-62-42)27(2)3)47-40-28(4)38(60-5)17-16-33(39)40/h10,12,16-17,23,26-27,29-32,34,37H,6-9,11,13-15,18-22,24-25H2,1-5H3,(H,49,57)(H,50,54)(H,51,56)
• InChIKey: UDXCDIWXBHKYGV-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.17
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
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-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91215557) is N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCC1CCN(C(=O)NC2CCCCCC=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-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is UDXCDIWXBHKYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N7O8S2/c1-6-29-18-20-52(21-19-29)45(57)49-34-13-11-9-7-8-10-12-30-24-46(30,44(56)51-63(58,59)32-14-15-32)50-41(54)37-22-31(25-53(37)43(34)55)61-39-23-35(42-48-36(26-62-42)27(2)3)47-40-28(4)38(60-5)17-16-33(39)40/h10,12,16-17,23,26-27,29-32,34,37H,6-9,11,13-15,18-22,24-25H2,1-5H3,(H,49,57)(H,50,54)(H,51,56).

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

N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 904.17 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-14-[(4-ethylpiperidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91215557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).