(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

C32H38N3O4+ — CID 87170631

IUPAC(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESCc1cccc(C)c1C(=O)[N+](C)(C1CCN(c2ccncc2)CC1)C1CC(C)(C)c2ccc(OC(=O)O)cc21
InChIInChI=1S/C32H37N3O4/c1-21-7-6-8-22(2)29(21)30(36)35(5,24-13-17-34(18-14-24)23-11-15-33-16-12-23)28-20-32(3,4)27-10-9-25(19-26(27)28)39-31(37)38/h6-12,15-16,19,24,28H,13-14,17-18,20H2,1-5H3/p+1
InChIKeyQYQHYWOMIGIUOR-UHFFFAOYSA-O
MW528.67 g/mol
LogP6.43
Rot. Bonds5

About (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (PubChem CID 87170631) has the molecular formula C32H38N3O4+ and a molecular weight of 528.67 g/mol. Its IUPAC name is (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
PubChem CID87170631
Molecular FormulaC32H38N3O4+
Molecular Weight528.67 g/mol
Exact Mass528.29
IUPAC Name(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESCc1cccc(C)c1C(=O)[N+](C)(C1CCN(c2ccncc2)CC1)C1CC(C)(C)c2ccc(OC(=O)O)cc21
InChIInChI=1S/C32H37N3O4/c1-21-7-6-8-22(2)29(21)30(36)35(5,24-13-17-34(18-14-24)23-11-15-33-16-12-23)28-20-32(3,4)27-10-9-25(19-26(27)28)39-31(37)38/h6-12,15-16,19,24,28H,13-14,17-18,20H2,1-5H3/p+1
InChIKeyQYQHYWOMIGIUOR-UHFFFAOYSA-O
XLogP6.43
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.43
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-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The IUPAC name of (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (CID 87170631) is (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.
What is the SMILES notation for (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The canonical SMILES for (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is Cc1cccc(C)c1C(=O)[N+](C)(C1CCN(c2ccncc2)CC1)C1CC(C)(C)c2ccc(OC(=O)O)cc21.
What is the InChIKey of (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The InChIKey is QYQHYWOMIGIUOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N3O4/c1-21-7-6-8-22(2)29(21)30(36)35(5,24-13-17-34(18-14-24)23-11-15-33-16-12-23)28-20-32(3,4)27-10-9-25(19-26(27)28)39-31(37)38/h6-12,15-16,19,24,28H,13-14,17-18,20H2,1-5H3/p+1.
What are the key properties of (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium has a molecular weight of 528.67 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2,6-dimethylbenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is sourced from PubChem (CID 87170631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).