N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid

C42H35Cl2N13O3 — CID 157177187

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(CN=[N+]=[N-])c3ncc(Cl)cc3c2)c1.[N-]=[N+]=NCc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H23ClN8O.C17H12ClN5O2/c1-14-5-23(27)33-15(2)22(14)13-31-25(35)17-3-4-29-21(10-17)8-16-6-18-9-20(26)12-30-24(18)19(7-16)11-32-34-28;18-14-6-12-3-10(4-13(8-22-23-19)16(12)21-9-14)5-15-7-11(17(24)25)1-2-20-15/h3-7,9-10,12H,8,11,13H2,1-2H3,(H2,27,33)(H,31,35);1-4,6-7,9H,5,8H2,(H,24,25)
InChIKeyAODMOJFVOQQTAV-UHFFFAOYSA-N
MW840.74 g/mol
LogP9.59
Rot. Bonds12

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 157177187) has the molecular formula C42H35Cl2N13O3 and a molecular weight of 840.74 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid
PubChem CID157177187
Molecular FormulaC42H35Cl2N13O3
Molecular Weight840.74 g/mol
Exact Mass839.24
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(CN=[N+]=[N-])c3ncc(Cl)cc3c2)c1.[N-]=[N+]=NCc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H23ClN8O.C17H12ClN5O2/c1-14-5-23(27)33-15(2)22(14)13-31-25(35)17-3-4-29-21(10-17)8-16-6-18-9-20(26)12-30-24(18)19(7-16)11-32-34-28;18-14-6-12-3-10(4-13(8-22-23-19)16(12)21-9-14)5-15-7-11(17(24)25)1-2-20-15/h3-7,9-10,12H,8,11,13H2,1-2H3,(H2,27,33)(H,31,35);1-4,6-7,9H,5,8H2,(H,24,25)
InChIKeyAODMOJFVOQQTAV-UHFFFAOYSA-N
XLogP9.59
TPSA254.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.74
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

5-(3-Chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50941396
US10023557, Example 29
CID 118212275
US10023557, Example 34
CID 118213054
US10023557, Example 63
CID 118665130
US10023557, Example 93
CID 118665155
N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665163
US10023557, Example 95
CID 118665172
US10023557, Example 28
CID 118665175
US10023557, Example 94
CID 118665190
US10023557, Example 92
CID 118665210
US10023557, Example 104
CID 118665211
US10023557, Example 97
CID 118665282

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid (CID 157177187) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid is Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(CN=[N+]=[N-])c3ncc(Cl)cc3c2)c1.[N-]=[N+]=NCc1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is AODMOJFVOQQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O.C17H12ClN5O2/c1-14-5-23(27)33-15(2)22(14)13-31-25(35)17-3-4-29-21(10-17)8-16-6-18-9-20(26)12-30-24(18)19(7-16)11-32-34-28;18-14-6-12-3-10(4-13(8-22-23-19)16(12)21-9-14)5-15-7-11(17(24)25)1-2-20-15/h3-7,9-10,12H,8,11,13H2,1-2H3,(H2,27,33)(H,31,35);1-4,6-7,9H,5,8H2,(H,24,25).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 840.74 g/mol, XLogP of 9.59, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157177187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).