2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid

C23H28N4O3 — CID 23558815

IUPAC2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCCc2ccc3c(n2)NCCC3)Cc2ccccc21
InChIInChI=1S/C23H28N4O3/c28-21(29)14-17-10-13-27(15-18-4-1-2-6-20(17)18)23(30)25-12-9-19-8-7-16-5-3-11-24-22(16)26-19/h1-2,4,6-8,17H,3,5,9-15H2,(H,24,26)(H,25,30)(H,28,29)
InChIKeyMPOWXEPPVJXVKI-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.16
Rot. Bonds5

About 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid

2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid (PubChem CID 23558815) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid
PubChem CID23558815
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCCc2ccc3c(n2)NCCC3)Cc2ccccc21
InChIInChI=1S/C23H28N4O3/c28-21(29)14-17-10-13-27(15-18-4-1-2-6-20(17)18)23(30)25-12-9-19-8-7-16-5-3-11-24-22(16)26-19/h1-2,4,6-8,17H,3,5,9-15H2,(H,24,26)(H,25,30)(H,28,29)
InChIKeyMPOWXEPPVJXVKI-UHFFFAOYSA-N
XLogP3.16
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-amino-[1-amino-2-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethylidene]azanium
CID 142054826
2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid
CID 135312593
2-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid
CID 135312166
1-(cyclopropylmethyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590224
2-[3-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]azetidin-3-yl]acetic acid
CID 135317929
formic acid;2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]piperidin-4-yl]acetic acid
CID 135318689
(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 173481126
1-(4-phenoxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887068
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid
CID 172704218
2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
CID 135312433

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid (CID 23558815) is 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid is O=C(O)CC1CCN(C(=O)NCCc2ccc3c(n2)NCCC3)Cc2ccccc21.
What is the InChIKey of 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid?
The InChIKey is MPOWXEPPVJXVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-21(29)14-17-10-13-27(15-18-4-1-2-6-20(17)18)23(30)25-12-9-19-8-7-16-5-3-11-24-22(16)26-19/h1-2,4,6-8,17H,3,5,9-15H2,(H,24,26)(H,25,30)(H,28,29).
What are the key properties of 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid?
2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetic acid is sourced from PubChem (CID 23558815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).