N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

C46H44N12O5 — CID 161407564

IUPACN-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCN(C)CCCNC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.COC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIInChI=1S/C25H27N7O2.C21H17N5O3/c1-31(2)15-6-13-27-25(34)23-22(9-5-12-26-23)29-24(33)21-11-10-18(17-32-16-14-28-30-32)19-7-3-4-8-20(19)21;1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h3-5,7-12,14,16H,6,13,15,17H2,1-2H3,(H,27,34)(H,29,33);2-12H,13H2,1H3,(H,24,27)
InChIKeyVVASOMXJKGWVRT-UHFFFAOYSA-N
MW844.94 g/mol
LogP5.72
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 161407564) has the molecular formula C46H44N12O5 and a molecular weight of 844.94 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
PubChem CID161407564
Molecular FormulaC46H44N12O5
Molecular Weight844.94 g/mol
Exact Mass844.36
IUPAC NameN-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCN(C)CCCNC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.COC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIInChI=1S/C25H27N7O2.C21H17N5O3/c1-31(2)15-6-13-27-25(34)23-22(9-5-12-26-23)29-24(33)21-11-10-18(17-32-16-14-28-30-32)19-7-3-4-8-20(19)21;1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h3-5,7-12,14,16H,6,13,15,17H2,1-2H3,(H,27,34)(H,29,33);2-12H,13H2,1H3,(H,24,27)
InChIKeyVVASOMXJKGWVRT-UHFFFAOYSA-N
XLogP5.72
TPSA204.04 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (CID 161407564) is N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is CN(C)CCCNC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.COC(=O)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is VVASOMXJKGWVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2.C21H17N5O3/c1-31(2)15-6-13-27-25(34)23-22(9-5-12-26-23)29-24(33)21-11-10-18(17-32-16-14-28-30-32)19-7-3-4-8-20(19)21;1-29-21(28)19-18(7-4-10-22-19)24-20(27)17-9-8-14(13-26-12-11-23-25-26)15-5-2-3-6-16(15)17/h3-5,7-12,14,16H,6,13,15,17H2,1-2H3,(H,27,34)(H,29,33);2-12H,13H2,1H3,(H,24,27).
What are the key properties of N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 844.94 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide;methyl 3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 161407564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).