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

C22H28N4O3 — CID 69178381

IUPACmethyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)NCCCNc2ccccn2)Cc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-29-21(27)15-17-10-14-26(16-18-7-2-3-8-19(17)18)22(28)25-13-6-12-24-20-9-4-5-11-23-20/h2-5,7-9,11,17H,6,10,12-16H2,1H3,(H,23,24)(H,25,28)
InChIKeyGPRZNUZCPWJQGO-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.15
Rot. Bonds7

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

methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate (PubChem CID 69178381) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
PubChem CID69178381
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)NCCCNc2ccccn2)Cc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-29-21(27)15-17-10-14-26(16-18-7-2-3-8-19(17)18)22(28)25-13-6-12-24-20-9-4-5-11-23-20/h2-5,7-9,11,17H,6,10,12-16H2,1H3,(H,23,24)(H,25,28)
InChIKeyGPRZNUZCPWJQGO-UHFFFAOYSA-N
XLogP3.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate (CID 69178381) is methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate is COC(=O)CC1CCN(C(=O)NCCCNc2ccccn2)Cc2ccccc21.
What is the InChIKey of methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The InChIKey is GPRZNUZCPWJQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-21(27)15-17-10-14-26(16-18-7-2-3-8-19(17)18)22(28)25-13-6-12-24-20-9-4-5-11-23-20/h2-5,7-9,11,17H,6,10,12-16H2,1H3,(H,23,24)(H,25,28).
What are the key properties of methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate is sourced from PubChem (CID 69178381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).