N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate

C47H48ClN7O6 — CID 157072364

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate (PubChem CID 157072364) has the molecular formula C47H48ClN7O6 and a molecular weight of 842.40 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate
• PubChem CID: 157072364
• Molecular Formula: C47H48ClN7O6
• Molecular Weight: 842.40 g/mol
• Exact Mass: 841.34
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate
• SMILES: COC(=O)c1cc(C)cc2cccnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)c1.Cc1ccc(N)c(C(=O)O)c1
• InChI: InChI=1S/C27H28ClN5O2.C12H11NO2.C8H9NO2/c1-15-7-24(29)33-16(2)22(15)14-32-26(34)18-5-6-30-21(12-18)9-17-8-19-11-20(28)13-31-25(19)23(10-17)27(3,4)35;1-8-6-9-4-3-5-13-11(9)10(7-8)12(14)15-2;1-5-2-3-7(9)6(4-5)8(10)11/h5-8,10-13,35H,9,14H2,1-4H3,(H2,29,33)(H,32,34);3-7H,1-2H3;2-4H,9H2,1H3,(H,10,11)
• InChIKey: ACOQELDPDVAVQT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 216.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.40
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate (CID 157072364) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate is COC(=O)c1cc(C)cc2cccnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)c1.Cc1ccc(N)c(C(=O)O)c1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate?

The InChIKey is ACOQELDPDVAVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2.C12H11NO2.C8H9NO2/c1-15-7-24(29)33-16(2)22(15)14-32-26(34)18-5-6-30-21(12-18)9-17-8-19-11-20(28)13-31-25(19)23(10-17)27(3,4)35;1-8-6-9-4-3-5-13-11(9)10(7-8)12(14)15-2;1-5-2-3-7(9)6(4-5)8(10)11/h5-8,10-13,35H,9,14H2,1-4H3,(H2,29,33)(H,32,34);3-7H,1-2H3;2-4H,9H2,1H3,(H,10,11).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate has a molecular weight of 842.40 g/mol, XLogP of 8.23, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate is sourced from PubChem (CID 157072364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).