3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid

C23H25N5O3 — CID 10127029

IUPAC3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc2c(c1)OCCN2CCNc1ccccn1)c1cccnc1
InChIInChI=1S/C23H25N5O3/c29-23(30)15-19(17-4-3-8-24-16-17)27-18-6-7-20-21(14-18)31-13-12-28(20)11-10-26-22-5-1-2-9-25-22/h1-9,14,16,19,27H,10-13,15H2,(H,25,26)(H,29,30)
InChIKeyCCPUNVVMJRPLKO-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.42
Rot. Bonds9

About 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid

3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid (PubChem CID 10127029) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid
PubChem CID10127029
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc2c(c1)OCCN2CCNc1ccccn1)c1cccnc1
InChIInChI=1S/C23H25N5O3/c29-23(30)15-19(17-4-3-8-24-16-17)27-18-6-7-20-21(14-18)31-13-12-28(20)11-10-26-22-5-1-2-9-25-22/h1-9,14,16,19,27H,10-13,15H2,(H,25,26)(H,29,30)
InChIKeyCCPUNVVMJRPLKO-UHFFFAOYSA-N
XLogP3.42
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10195326
3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10127084
ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid
CID 91588017
3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11476937
3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
CID 10387647
(3S)-3-[[2-[7-[[benzyl(methyl)carbamoyl]amino]-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;hydrochloride
CID 70001104
3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid
CID 11785781
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11202207
3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23738786
3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 11762667
(3S)-3-piperidin-1-yl-3-pyridin-3-ylpropanoic acid
CID 92864030

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid?
The IUPAC name of 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid (CID 10127029) is 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid?
The canonical SMILES for 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid is O=C(O)CC(Nc1ccc2c(c1)OCCN2CCNc1ccccn1)c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid?
The InChIKey is CCPUNVVMJRPLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-23(30)15-19(17-4-3-8-24-16-17)27-18-6-7-20-21(14-18)31-13-12-28(20)11-10-26-22-5-1-2-9-25-22/h1-9,14,16,19,27H,10-13,15H2,(H,25,26)(H,29,30).
What are the key properties of 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid?
3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid has a molecular weight of 419.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid is sourced from PubChem (CID 10127029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).