3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid

C48H48N6O9 — CID 162066010

IUPAC3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(C(=O)O)c2ccccc12.O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(CO)c2ccccc12
InChIInChI=1S/C24H23N3O5.C24H25N3O4/c28-22(18-7-8-19(24(30)31)17-5-2-1-4-16(17)18)27-20-6-3-11-25-21(20)23(29)26-14-15-9-12-32-13-10-15;28-15-17-7-8-20(19-5-2-1-4-18(17)19)23(29)27-21-6-3-11-25-22(21)24(30)26-14-16-9-12-31-13-10-16/h1-8,11,15H,9-10,12-14H2,(H,26,29)(H,27,28)(H,30,31);1-8,11,16,28H,9-10,12-15H2,(H,26,30)(H,27,29)
InChIKeyZALRRPFEFFDOSK-UHFFFAOYSA-N
MW852.95 g/mol
LogP6.48
Rot. Bonds12

About 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid

3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 162066010) has the molecular formula C48H48N6O9 and a molecular weight of 852.95 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID162066010
Molecular FormulaC48H48N6O9
Molecular Weight852.95 g/mol
Exact Mass852.35
IUPAC Name3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(C(=O)O)c2ccccc12.O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(CO)c2ccccc12
InChIInChI=1S/C24H23N3O5.C24H25N3O4/c28-22(18-7-8-19(24(30)31)17-5-2-1-4-16(17)18)27-20-6-3-11-25-21(20)23(29)26-14-15-9-12-32-13-10-15;28-15-17-7-8-20(19-5-2-1-4-18(17)19)23(29)27-21-6-3-11-25-22(21)24(30)26-14-16-9-12-31-13-10-16/h1-8,11,15H,9-10,12-14H2,(H,26,29)(H,27,28)(H,30,31);1-8,11,16,28H,9-10,12-15H2,(H,26,30)(H,27,29)
InChIKeyZALRRPFEFFDOSK-UHFFFAOYSA-N
XLogP6.48
TPSA218.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.95
LogP ≤ 56.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid (CID 162066010) is 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(C(=O)O)c2ccccc12.O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(CO)c2ccccc12.
What is the InChIKey of 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is ZALRRPFEFFDOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5.C24H25N3O4/c28-22(18-7-8-19(24(30)31)17-5-2-1-4-16(17)18)27-20-6-3-11-25-21(20)23(29)26-14-15-9-12-32-13-10-15;28-15-17-7-8-20(19-5-2-1-4-18(17)19)23(29)27-21-6-3-11-25-22(21)24(30)26-14-16-9-12-31-13-10-16/h1-8,11,15H,9-10,12-14H2,(H,26,29)(H,27,28)(H,30,31);1-8,11,16,28H,9-10,12-15H2,(H,26,30)(H,27,29).
What are the key properties of 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid?
3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 852.95 g/mol, XLogP of 6.48, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;4-[[2-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 162066010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).