(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C38H44N6O7 — CID 11433963

About (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 11433963) has the molecular formula C38H44N6O7 and a molecular weight of 696.81 g/mol. Its IUPAC name is (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 11433963
• Molecular Formula: C38H44N6O7
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.33
• IUPAC Name: (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCCCC2CC2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3C#Cc3cccnc3)CN2C1=O
• InChI: InChI=1S/C38H44N6O7/c1-37(2,3)51-36(49)42-30-16-8-6-4-5-7-13-25-21-38(25,35(47)48)43-32(45)31-20-26(23-44(31)34(30)46)50-33-29(18-17-24-12-11-19-39-22-24)40-27-14-9-10-15-28(27)41-33/h9-12,14-15,19,22,25-26,30-31H,4-8,13,16,20-21,23H2,1-3H3,(H,42,49)(H,43,45)(H,47,48)/t25?,26-,30+,31+,38?/m1/s1
• InChIKey: BEGILIOQBBCFON-KPVHCVDUSA-N
• XLogP: 4.37
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 11433963) is (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCCCC2CC2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3C#Cc3cccnc3)CN2C1=O.

What is the InChIKey of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is BEGILIOQBBCFON-KPVHCVDUSA-N. The full InChI is InChI=1S/C38H44N6O7/c1-37(2,3)51-36(49)42-30-16-8-6-4-5-7-13-25-21-38(25,35(47)48)43-32(45)31-20-26(23-44(31)34(30)46)50-33-29(18-17-24-12-11-19-39-22-24)40-27-14-9-10-15-28(27)41-33/h9-12,14-15,19,22,25-26,30-31H,4-8,13,16,20-21,23H2,1-3H3,(H,42,49)(H,43,45)(H,47,48)/t25?,26-,30+,31+,38?/m1/s1.

What are the key properties of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 696.81 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 11433963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).