[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium

C29H31ClN3O4+ — CID 87170644

IUPAC[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium
SMILESC[N+](CC1CCN(c2ccncc2)CC1)(C(=O)c1ccccc1Cl)[C@@H]1CCc2ccc(OC(=O)O)cc21
InChIInChI=1S/C29H30ClN3O4/c1-33(28(34)24-4-2-3-5-26(24)30,19-20-12-16-32(17-13-20)22-10-14-31-15-11-22)27-9-7-21-6-8-23(18-25(21)27)37-29(35)36/h2-6,8,10-11,14-15,18,20,27H,7,9,12-13,16-17,19H2,1H3/p+1/t27-,33?/m1/s1
InChIKeyUWLPIKDLMPMYQM-KOBZZRQBSA-O
MW521.04 g/mol
LogP5.98
Rot. Bonds6

About [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium

[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium (PubChem CID 87170644) has the molecular formula C29H31ClN3O4+ and a molecular weight of 521.04 g/mol. Its IUPAC name is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium
PubChem CID87170644
Molecular FormulaC29H31ClN3O4+
Molecular Weight521.04 g/mol
Exact Mass520.20
IUPAC Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium
SMILESC[N+](CC1CCN(c2ccncc2)CC1)(C(=O)c1ccccc1Cl)[C@@H]1CCc2ccc(OC(=O)O)cc21
InChIInChI=1S/C29H30ClN3O4/c1-33(28(34)24-4-2-3-5-26(24)30,19-20-12-16-32(17-13-20)22-10-14-31-15-11-22)27-9-7-21-6-8-23(18-25(21)27)37-29(35)36/h2-6,8,10-11,14-15,18,20,27H,7,9,12-13,16-17,19H2,1H3/p+1/t27-,33?/m1/s1
InChIKeyUWLPIKDLMPMYQM-KOBZZRQBSA-O
XLogP5.98
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.98
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]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium?
The IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium (CID 87170644) is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium.
What is the SMILES notation for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium?
The canonical SMILES for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium is C[N+](CC1CCN(c2ccncc2)CC1)(C(=O)c1ccccc1Cl)[C@@H]1CCc2ccc(OC(=O)O)cc21.
What is the InChIKey of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium?
The InChIKey is UWLPIKDLMPMYQM-KOBZZRQBSA-O. The full InChI is InChI=1S/C29H30ClN3O4/c1-33(28(34)24-4-2-3-5-26(24)30,19-20-12-16-32(17-13-20)22-10-14-31-15-11-22)27-9-7-21-6-8-23(18-25(21)27)37-29(35)36/h2-6,8,10-11,14-15,18,20,27H,7,9,12-13,16-17,19H2,1H3/p+1/t27-,33?/m1/s1.
What are the key properties of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium?
[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium has a molecular weight of 521.04 g/mol, XLogP of 5.98, 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]-(2-chlorobenzoyl)-methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]azanium is sourced from PubChem (CID 87170644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).