2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid

C25H28N4O3 — CID 176991790

IUPAC2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccccc2)c(CCNC[C@H]2CNc3cccnc3N2)c1
InChIInChI=1S/C25H28N4O3/c30-24(31)14-19-8-9-23(32-17-18-5-2-1-3-6-18)20(13-19)10-12-26-15-21-16-28-22-7-4-11-27-25(22)29-21/h1-9,11,13,21,26,28H,10,12,14-17H2,(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyJTAPRPHKDKSGMZ-NRFANRHFSA-N
MW432.52 g/mol
LogP3.33
Rot. Bonds10

About 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid

2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid (PubChem CID 176991790) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid
PubChem CID176991790
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccccc2)c(CCNC[C@H]2CNc3cccnc3N2)c1
InChIInChI=1S/C25H28N4O3/c30-24(31)14-19-8-9-23(32-17-18-5-2-1-3-6-18)20(13-19)10-12-26-15-21-16-28-22-7-4-11-27-25(22)29-21/h1-9,11,13,21,26,28H,10,12,14-17H2,(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyJTAPRPHKDKSGMZ-NRFANRHFSA-N
XLogP3.33
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
2-oxo-3-(3-phenylmethoxy-2-pyridinyl)propanoic acid
CID 90838108
2-[(3-phenylmethoxy-2-pyridinyl)methylamino]acetic acid
CID 67698372
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
2-[2-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]acetic acid
CID 80722668
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]formamide
CID 174489903
N-(3-phenylmethoxy-2-pyridinyl)cyclopropanecarboxamide
CID 3532731
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate
CID 57218659
4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid
CID 68781095
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
2-[2-[(2-methoxy-3-pyridinyl)methoxy]phenyl]acetic acid
CID 80741526

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid (CID 176991790) is 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid is O=C(O)Cc1ccc(OCc2ccccc2)c(CCNC[C@H]2CNc3cccnc3N2)c1.
What is the InChIKey of 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid?
The InChIKey is JTAPRPHKDKSGMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-24(31)14-19-8-9-23(32-17-18-5-2-1-3-6-18)20(13-19)10-12-26-15-21-16-28-22-7-4-11-27-25(22)29-21/h1-9,11,13,21,26,28H,10,12,14-17H2,(H,27,29)(H,30,31)/t21-/m0/s1.
What are the key properties of 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid?
2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid has a molecular weight of 432.52 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 176991790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).