2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

C28H31N3O5 — CID 67018896

IUPAC2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1CCc2cc(OCCCNCc3nccc(-c4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C28H31N3O5/c1-2-21(28(32)33)23-7-4-18-14-20(6-8-22(18)23)34-13-3-11-29-16-27-30-12-10-24(31-27)19-5-9-25-26(15-19)36-17-35-25/h5-6,8-10,12,14-15,21,23,29H,2-4,7,11,13,16-17H2,1H3,(H,32,33)/t21?,23-/m0/s1
InChIKeyOGKNZMIZCXFPNS-YANBTOMASA-N
MW489.57 g/mol
LogP4.57
Rot. Bonds11

About 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (PubChem CID 67018896) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
PubChem CID67018896
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1CCc2cc(OCCCNCc3nccc(-c4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C28H31N3O5/c1-2-21(28(32)33)23-7-4-18-14-20(6-8-22(18)23)34-13-3-11-29-16-27-30-12-10-24(31-27)19-5-9-25-26(15-19)36-17-35-25/h5-6,8-10,12,14-15,21,23,29H,2-4,7,11,13,16-17H2,1H3,(H,32,33)/t21?,23-/m0/s1
InChIKeyOGKNZMIZCXFPNS-YANBTOMASA-N
XLogP4.57
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 67018678
2-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 10224123
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 86761108
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443
2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67019072
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
CID 70954103
methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate
CID 134583329
N-[[4-(2,3-dihydro-1H-inden-5-yl)pyrimidin-2-yl]methyl]ethanamine
CID 116898504
2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67018877
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The IUPAC name of 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (CID 67018896) is 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is CCC(C(=O)O)[C@@H]1CCc2cc(OCCCNCc3nccc(-c4ccc5c(c4)OCO5)n3)ccc21.
What is the InChIKey of 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The InChIKey is OGKNZMIZCXFPNS-YANBTOMASA-N. The full InChI is InChI=1S/C28H31N3O5/c1-2-21(28(32)33)23-7-4-18-14-20(6-8-22(18)23)34-13-3-11-29-16-27-30-12-10-24(31-27)19-5-9-25-26(15-19)36-17-35-25/h5-6,8-10,12,14-15,21,23,29H,2-4,7,11,13,16-17H2,1H3,(H,32,33)/t21?,23-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid has a molecular weight of 489.57 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 67018896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).