[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium

C27H36N3O4+ — CID 87170868

IUPAC[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium
SMILESCc1cc(N2CCC([N+](C)(C(=O)CC(C)C)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)ccn1
InChIInChI=1S/C27H35N3O4/c1-18(2)15-26(31)30(4,22-10-13-29(14-11-22)21-9-12-28-19(3)16-21)25-8-6-20-5-7-23(17-24(20)25)34-27(32)33/h5,7,9,12,16-18,22,25H,6,8,10-11,13-15H2,1-4H3/p+1/t25-,30?/m1/s1
InChIKeyACTAKHYJURGQSQ-GOWJNXQMSA-O
MW466.60 g/mol
LogP5.12
Rot. Bonds6

About [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium

[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium (PubChem CID 87170868) has the molecular formula C27H36N3O4+ and a molecular weight of 466.60 g/mol. Its IUPAC name is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium.

Molecular Properties

Compound Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium
PubChem CID87170868
Molecular FormulaC27H36N3O4+
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium
SMILESCc1cc(N2CCC([N+](C)(C(=O)CC(C)C)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)ccn1
InChIInChI=1S/C27H35N3O4/c1-18(2)15-26(31)30(4,22-10-13-29(14-11-22)21-9-12-28-19(3)16-21)25-8-6-20-5-7-23(17-24(20)25)34-27(32)33/h5,7,9,12,16-18,22,25H,6,8,10-11,13-15H2,1-4H3/p+1/t25-,30?/m1/s1
InChIKeyACTAKHYJURGQSQ-GOWJNXQMSA-O
XLogP5.12
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium?
The IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium (CID 87170868) is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium.
What is the SMILES notation for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium?
The canonical SMILES for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium is Cc1cc(N2CCC([N+](C)(C(=O)CC(C)C)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)ccn1.
What is the InChIKey of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium?
The InChIKey is ACTAKHYJURGQSQ-GOWJNXQMSA-O. The full InChI is InChI=1S/C27H35N3O4/c1-18(2)15-26(31)30(4,22-10-13-29(14-11-22)21-9-12-28-19(3)16-21)25-8-6-20-5-7-23(17-24(20)25)34-27(32)33/h5,7,9,12,16-18,22,25H,6,8,10-11,13-15H2,1-4H3/p+1/t25-,30?/m1/s1.
What are the key properties of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium?
[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium has a molecular weight of 466.60 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-methyl-(3-methylbutanoyl)-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]azanium is sourced from PubChem (CID 87170868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).