methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate

C25H22ClN5O3 — CID 118665172

IUPACmethyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate
SMILESCOC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H22ClN5O3/c1-14-17(3-4-22(27)31-14)12-30-24(32)16-5-6-28-20(11-16)8-15-7-18-10-19(26)13-29-23(18)21(9-15)25(33)34-2/h3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32)
InChIKeyJHWMKRJZPWMJLH-UHFFFAOYSA-N
MW475.94 g/mol
LogP3.88
Rot. Bonds6

About methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate

methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate (PubChem CID 118665172) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate
PubChem CID118665172
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC Namemethyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate
SMILESCOC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H22ClN5O3/c1-14-17(3-4-22(27)31-14)12-30-24(32)16-5-6-28-20(11-16)8-15-7-18-10-19(26)13-29-23(18)21(9-15)25(33)34-2/h3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32)
InChIKeyJHWMKRJZPWMJLH-UHFFFAOYSA-N
XLogP3.88
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
The IUPAC name of methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate (CID 118665172) is methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate.
What is the SMILES notation for methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
The canonical SMILES for methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate is COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
The InChIKey is JHWMKRJZPWMJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-14-17(3-4-22(27)31-14)12-30-24(32)16-5-6-28-20(11-16)8-15-7-18-10-19(26)13-29-23(18)21(9-15)25(33)34-2/h3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32).
What are the key properties of methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate has a molecular weight of 475.94 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate is sourced from PubChem (CID 118665172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).