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

C28H30ClN4O4+ — CID 87170750

IUPAC[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium
SMILESCc1nccc(N2CCC([N+](C)(C(=O)c3ccccc3Cl)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)n1
InChIInChI=1S/C28H29ClN4O4/c1-18-30-14-11-26(31-18)32-15-12-20(13-16-32)33(2,27(34)22-5-3-4-6-24(22)29)25-10-8-19-7-9-21(17-23(19)25)37-28(35)36/h3-7,9,11,14,17,20,25H,8,10,12-13,15-16H2,1-2H3/p+1/t25-,33?/m1/s1
InChIKeyKRJXBPFUVBUSNR-NHYGQJMQSA-O
MW522.03 g/mol
LogP5.44
Rot. Bonds5

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

[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium (PubChem CID 87170750) has the molecular formula C28H30ClN4O4+ and a molecular weight of 522.03 g/mol. Its IUPAC name is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium.

Molecular Properties

Compound Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium
PubChem CID87170750
Molecular FormulaC28H30ClN4O4+
Molecular Weight522.03 g/mol
Exact Mass521.20
IUPAC Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium
SMILESCc1nccc(N2CCC([N+](C)(C(=O)c3ccccc3Cl)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)n1
InChIInChI=1S/C28H29ClN4O4/c1-18-30-14-11-26(31-18)32-15-12-20(13-16-32)33(2,27(34)22-5-3-4-6-24(22)29)25-10-8-19-7-9-21(17-23(19)25)37-28(35)36/h3-7,9,11,14,17,20,25H,8,10,12-13,15-16H2,1-2H3/p+1/t25-,33?/m1/s1
InChIKeyKRJXBPFUVBUSNR-NHYGQJMQSA-O
XLogP5.44
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium?
The IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium (CID 87170750) is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium.
What is the SMILES notation for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium?
The canonical SMILES for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium is Cc1nccc(N2CCC([N+](C)(C(=O)c3ccccc3Cl)[C@@H]3CCc4ccc(OC(=O)O)cc43)CC2)n1.
What is the InChIKey of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium?
The InChIKey is KRJXBPFUVBUSNR-NHYGQJMQSA-O. The full InChI is InChI=1S/C28H29ClN4O4/c1-18-30-14-11-26(31-18)32-15-12-20(13-16-32)33(2,27(34)22-5-3-4-6-24(22)29)25-10-8-19-7-9-21(17-23(19)25)37-28(35)36/h3-7,9,11,14,17,20,25H,8,10,12-13,15-16H2,1-2H3/p+1/t25-,33?/m1/s1.
What are the key properties of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium?
[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(2-chlorobenzoyl)-methyl-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium has a molecular weight of 522.03 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methylpyrimidin-4-yl)piperidin-4-yl]azanium is sourced from PubChem (CID 87170750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).