2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide

C27H26N4O2 — CID 71241959

IUPAC2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
SMILESCN1CCc2ccc(-c3cc(OCc4ncccc4C(N)=O)c4cccnc4c3)cc2CC1
InChIInChI=1S/C27H26N4O2/c1-31-12-8-18-6-7-19(14-20(18)9-13-31)21-15-24-22(4-2-10-29-24)26(16-21)33-17-25-23(27(28)32)5-3-11-30-25/h2-7,10-11,14-16H,8-9,12-13,17H2,1H3,(H2,28,32)
InChIKeyXUPWVGRSAZVZSW-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.01
Rot. Bonds5

About 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide

2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide (PubChem CID 71241959) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
PubChem CID71241959
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
SMILESCN1CCc2ccc(-c3cc(OCc4ncccc4C(N)=O)c4cccnc4c3)cc2CC1
InChIInChI=1S/C27H26N4O2/c1-31-12-8-18-6-7-19(14-20(18)9-13-31)21-15-24-22(4-2-10-29-24)26(16-21)33-17-25-23(27(28)32)5-3-11-30-25/h2-7,10-11,14-16H,8-9,12-13,17H2,1H3,(H2,28,32)
InChIKeyXUPWVGRSAZVZSW-UHFFFAOYSA-N
XLogP4.01
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide (CID 71241959) is 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide is CN1CCc2ccc(-c3cc(OCc4ncccc4C(N)=O)c4cccnc4c3)cc2CC1.
What is the InChIKey of 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
The InChIKey is XUPWVGRSAZVZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-31-12-8-18-6-7-19(14-20(18)9-13-31)21-15-24-22(4-2-10-29-24)26(16-21)33-17-25-23(27(28)32)5-3-11-30-25/h2-7,10-11,14-16H,8-9,12-13,17H2,1H3,(H2,28,32).
What are the key properties of 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide is sourced from PubChem (CID 71241959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).