methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate

C25H33N3O3 — CID 18671419

IUPACmethyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)CCCCCCNc2ccccn2)CCc2ccccc21
InChIInChI=1S/C25H33N3O3/c1-31-25(30)18-21-19-28(17-14-20-10-5-6-11-22(20)21)24(29)13-4-2-3-8-15-26-23-12-7-9-16-27-23/h5-7,9-12,16,21H,2-4,8,13-15,17-19H2,1H3,(H,26,27)
InChIKeyWHXSVFWZIQSHQL-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.18
Rot. Bonds10

About methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate

methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate (PubChem CID 18671419) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
PubChem CID18671419
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namemethyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)CCCCCCNc2ccccn2)CCc2ccccc21
InChIInChI=1S/C25H33N3O3/c1-31-25(30)18-21-19-28(17-14-20-10-5-6-11-22(20)21)24(29)13-4-2-3-8-15-26-23-12-7-9-16-27-23/h5-7,9-12,16,21H,2-4,8,13-15,17-19H2,1H3,(H,26,27)
InChIKeyWHXSVFWZIQSHQL-UHFFFAOYSA-N
XLogP4.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate with MolForge

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Related Compounds

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CID 69191127
methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
CID 69192098
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N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
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2-[2-[[5-[(3-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[3-[(4-methyl-2-pyridinyl)amino]propanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid;2-[2-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 160633773
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid
CID 91605922
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
The IUPAC name of methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate (CID 18671419) is methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate is COC(=O)CC1CN(C(=O)CCCCCCNc2ccccn2)CCc2ccccc21.
What is the InChIKey of methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
The InChIKey is WHXSVFWZIQSHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-31-25(30)18-21-19-28(17-14-20-10-5-6-11-22(20)21)24(29)13-4-2-3-8-15-26-23-12-7-9-16-27-23/h5-7,9-12,16,21H,2-4,8,13-15,17-19H2,1H3,(H,26,27).
What are the key properties of methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate has a molecular weight of 423.56 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[7-(pyridin-2-ylamino)heptanoyl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate is sourced from PubChem (CID 18671419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).