tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane

C79H74Cl3N15O10 — CID 161494172

About tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane

tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane (PubChem CID 161494172) has the molecular formula C79H74Cl3N15O10 and a molecular weight of 1499.91 g/mol. Its IUPAC name is tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane.

Molecular Properties

• Compound Name: tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane
• PubChem CID: 161494172
• Molecular Formula: C79H74Cl3N15O10
• Molecular Weight: 1499.91 g/mol
• Exact Mass: 1497.48
• IUPAC Name: tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane
• SMILES: C1CCOC1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1
• InChI: InChI=1S/3C25H22ClN5O3.C4H8O/c3*1-13-5-22(27)31-14(2)21(13)12-30-24(32)16-3-4-28-19(10-16)7-15-6-17-9-18(26)11-29-23(17)20(8-15)25(33)34;1-2-4-5-3-1/h3*3-6,8-11H,7,12H2,1-2H3,(H2,27,31)(H,30,32)(H,33,34);1-4H2
• InChIKey: WFZFZRZUJSBBQM-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 402.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.91
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane?

The IUPAC name of tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane (CID 161494172) is tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane.

What is the SMILES notation for tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane?

The canonical SMILES for tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane is C1CCOC1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.

What is the InChIKey of tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane?

The InChIKey is WFZFZRZUJSBBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H22ClN5O3.C4H8O/c3*1-13-5-22(27)31-14(2)21(13)12-30-24(32)16-3-4-28-19(10-16)7-15-6-17-9-18(26)11-29-23(17)20(8-15)25(33)34;1-2-4-5-3-1/h3*3-6,8-11H,7,12H2,1-2H3,(H2,27,31)(H,30,32)(H,33,34);1-4H2.

What are the key properties of tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane?

tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane has a molecular weight of 1499.91 g/mol, XLogP of 13.09, 18 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);oxolane is sourced from PubChem (CID 161494172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).