(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium

C31H42N3O4+ — CID 87170825

IUPAC(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium
SMILESCc1cc(N2CCC([N+](C)(C(=O)CCC3CCCC3)C3CCc4ccc(OC(=O)O)cc43)CC2)cc(C)n1
InChIInChI=1S/C31H41N3O4/c1-21-18-25(19-22(2)32-21)33-16-14-26(15-17-33)34(3,30(35)13-8-23-6-4-5-7-23)29-12-10-24-9-11-27(20-28(24)29)38-31(36)37/h9,11,18-20,23,26,29H,4-8,10,12-17H2,1-3H3/p+1
InChIKeyGVLISVNBUJYNJL-UHFFFAOYSA-O
MW520.69 g/mol
LogP6.36
Rot. Bonds7

About (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium

(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium (PubChem CID 87170825) has the molecular formula C31H42N3O4+ and a molecular weight of 520.69 g/mol. Its IUPAC name is (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium.

Molecular Properties

Compound Name(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium
PubChem CID87170825
Molecular FormulaC31H42N3O4+
Molecular Weight520.69 g/mol
Exact Mass520.32
IUPAC Name(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium
SMILESCc1cc(N2CCC([N+](C)(C(=O)CCC3CCCC3)C3CCc4ccc(OC(=O)O)cc43)CC2)cc(C)n1
InChIInChI=1S/C31H41N3O4/c1-21-18-25(19-22(2)32-21)33-16-14-26(15-17-33)34(3,30(35)13-8-23-6-4-5-7-23)29-12-10-24-9-11-27(20-28(24)29)38-31(36)37/h9,11,18-20,23,26,29H,4-8,10,12-17H2,1-3H3/p+1
InChIKeyGVLISVNBUJYNJL-UHFFFAOYSA-O
XLogP6.36
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 56.36
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 (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium?
The IUPAC name of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium (CID 87170825) is (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium.
What is the SMILES notation for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium?
The canonical SMILES for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium is Cc1cc(N2CCC([N+](C)(C(=O)CCC3CCCC3)C3CCc4ccc(OC(=O)O)cc43)CC2)cc(C)n1.
What is the InChIKey of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium?
The InChIKey is GVLISVNBUJYNJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H41N3O4/c1-21-18-25(19-22(2)32-21)33-16-14-26(15-17-33)34(3,30(35)13-8-23-6-4-5-7-23)29-12-10-24-9-11-27(20-28(24)29)38-31(36)37/h9,11,18-20,23,26,29H,4-8,10,12-17H2,1-3H3/p+1.
What are the key properties of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium?
(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium has a molecular weight of 520.69 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-(3-cyclopentylpropanoyl)-[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]-methylazanium is sourced from PubChem (CID 87170825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).