methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

C23H21N5O4 — CID 16738200

IUPACmethyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCOCc1cn(Cc2ccc(C(=O)Nc3cccnc3C(=O)OC)c3ccccc23)nn1
InChIInChI=1S/C23H21N5O4/c1-31-14-16-13-28(27-26-16)12-15-9-10-19(18-7-4-3-6-17(15)18)22(29)25-20-8-5-11-24-21(20)23(30)32-2/h3-11,13H,12,14H2,1-2H3,(H,25,29)
InChIKeyRRHXIRZANSMJRU-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.06
Rot. Bonds7

About methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate

methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 16738200) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
PubChem CID16738200
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Namemethyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate
SMILESCOCc1cn(Cc2ccc(C(=O)Nc3cccnc3C(=O)OC)c3ccccc23)nn1
InChIInChI=1S/C23H21N5O4/c1-31-14-16-13-28(27-26-16)12-15-9-10-19(18-7-4-3-6-17(15)18)22(29)25-20-8-5-11-24-21(20)23(30)32-2/h3-11,13H,12,14H2,1-2H3,(H,25,29)
InChIKeyRRHXIRZANSMJRU-UHFFFAOYSA-N
XLogP3.06
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate (CID 16738200) is methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is COCc1cn(Cc2ccc(C(=O)Nc3cccnc3C(=O)OC)c3ccccc23)nn1.
What is the InChIKey of methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is RRHXIRZANSMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-31-14-16-13-28(27-26-16)12-15-9-10-19(18-7-4-3-6-17(15)18)22(29)25-20-8-5-11-24-21(20)23(30)32-2/h3-11,13H,12,14H2,1-2H3,(H,25,29).
What are the key properties of methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate?
methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 16738200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).