6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

C27H28N6O4 — CID 16738321

IUPAC6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIInChI=1S/C27H28N6O4/c1-36-24-9-8-23(25(31-24)27(35)28-16-18-10-14-37-15-11-18)30-26(34)22-7-6-19(17-33-13-12-29-32-33)20-4-2-3-5-21(20)22/h2-9,12-13,18H,10-11,14-17H2,1H3,(H,28,35)(H,30,34)
InChIKeyYVITVABZYDPMHU-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.29
Rot. Bonds8

About 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 16738321) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
PubChem CID16738321
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIInChI=1S/C27H28N6O4/c1-36-24-9-8-23(25(31-24)27(35)28-16-18-10-14-37-15-11-18)30-26(34)22-7-6-19(17-33-13-12-29-32-33)20-4-2-3-5-21(20)22/h2-9,12-13,18H,10-11,14-17H2,1H3,(H,28,35)(H,30,34)
InChIKeyYVITVABZYDPMHU-UHFFFAOYSA-N
XLogP3.29
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (CID 16738321) is 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1.
What is the InChIKey of 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is YVITVABZYDPMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-36-24-9-8-23(25(31-24)27(35)28-16-18-10-14-37-15-11-18)30-26(34)22-7-6-19(17-33-13-12-29-32-33)20-4-2-3-5-21(20)22/h2-9,12-13,18H,10-11,14-17H2,1H3,(H,28,35)(H,30,34).
What are the key properties of 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?
6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 16738321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).