3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C30H36N2O4 — CID 145015995

IUPAC3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc(CCC(=O)O)cc4O3)cc2CN(C)C(C)(C)C)ccn1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)32(4)19-24-17-23(9-11-25(24)22-14-15-31-28(18-22)35-5)26-12-10-21-8-6-20(7-13-29(33)34)16-27(21)36-26/h6,8-9,11,14-18,26H,7,10,12-13,19H2,1-5H3,(H,33,34)
InChIKeyOKRNVIATBHTJGQ-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.07
Rot. Bonds8

About 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 145015995) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID145015995
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc(CCC(=O)O)cc4O3)cc2CN(C)C(C)(C)C)ccn1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)32(4)19-24-17-23(9-11-25(24)22-14-15-31-28(18-22)35-5)26-12-10-21-8-6-20(7-13-29(33)34)16-27(21)36-26/h6,8-9,11,14-18,26H,7,10,12-13,19H2,1-5H3,(H,33,34)
InChIKeyOKRNVIATBHTJGQ-UHFFFAOYSA-N
XLogP6.07
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 145015995) is 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is COc1cc(-c2ccc(C3CCc4ccc(CCC(=O)O)cc4O3)cc2CN(C)C(C)(C)C)ccn1.
What is the InChIKey of 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is OKRNVIATBHTJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-30(2,3)32(4)19-24-17-23(9-11-25(24)22-14-15-31-28(18-22)35-5)26-12-10-21-8-6-20(7-13-29(33)34)16-27(21)36-26/h6,8-9,11,14-18,26H,7,10,12-13,19H2,1-5H3,(H,33,34).
What are the key properties of 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 488.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 145015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).