(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H51F3N6O8S — CID 91559499

About (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91559499) has the molecular formula C45H51F3N6O8S and a molecular weight of 893.00 g/mol. Its IUPAC name is (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91559499
• Molecular Formula: C45H51F3N6O8S
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.34
• IUPAC Name: (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](CC(=O)N2CCC(C(F)(F)F)CC2)C(=O)N2C[C@H](Oc3cc(-c4ccccn4)nc4c5c(ccc34)OCC5)C[C@@H]12
• InChI: InChI=1S/C45H51F3N6O8S/c46-45(47,48)28-15-19-53(20-16-28)39(55)22-27-8-4-2-1-3-5-9-29-25-44(29,43(58)52-63(59,60)31-11-12-31)51-41(56)36-23-30(26-54(36)42(27)57)62-38-24-35(34-10-6-7-18-49-34)50-40-32(38)13-14-37-33(40)17-21-61-37/h5-7,9-10,13-14,18,24,27-31,36H,1-4,8,11-12,15-17,19-23,25-26H2,(H,51,56)(H,52,58)/t27-,29-,30-,36+,44-/m1/s1
• InChIKey: CTUKMWNKWDAUEJ-VCAOKSGNSA-N
• XLogP: 5.39
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91559499) is (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](CC(=O)N2CCC(C(F)(F)F)CC2)C(=O)N2C[C@H](Oc3cc(-c4ccccn4)nc4c5c(ccc34)OCC5)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is CTUKMWNKWDAUEJ-VCAOKSGNSA-N. The full InChI is InChI=1S/C45H51F3N6O8S/c46-45(47,48)28-15-19-53(20-16-28)39(55)22-27-8-4-2-1-3-5-9-29-25-44(29,43(58)52-63(59,60)31-11-12-31)51-41(56)36-23-30(26-54(36)42(27)57)62-38-24-35(34-10-6-7-18-49-34)50-40-32(38)13-14-37-33(40)17-21-61-37/h5-7,9-10,13-14,18,24,27-31,36H,1-4,8,11-12,15-17,19-23,25-26H2,(H,51,56)(H,52,58)/t27-,29-,30-,36+,44-/m1/s1.

What are the key properties of (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 893.00 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-2,15-dioxo-14-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-18-[(2-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91559499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).