benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate

C27H29N3O3 — CID 146388650

IUPACbenzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESNc1c(-c2ccnc(OC3CCN(C(=O)OCc4ccccc4)CC3)c2)ccc2c1CCC2
InChIInChI=1S/C27H29N3O3/c28-26-23-8-4-7-20(23)9-10-24(26)21-11-14-29-25(17-21)33-22-12-15-30(16-13-22)27(31)32-18-19-5-2-1-3-6-19/h1-3,5-6,9-11,14,17,22H,4,7-8,12-13,15-16,18,28H2
InChIKeyXLJPZZCBEVOWAF-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.00
Rot. Bonds5

About benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate

benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 146388650) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID146388650
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namebenzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESNc1c(-c2ccnc(OC3CCN(C(=O)OCc4ccccc4)CC3)c2)ccc2c1CCC2
InChIInChI=1S/C27H29N3O3/c28-26-23-8-4-7-20(23)9-10-24(26)21-11-14-29-25(17-21)33-22-12-15-30(16-13-22)27(31)32-18-19-5-2-1-3-6-19/h1-3,5-6,9-11,14,17,22H,4,7-8,12-13,15-16,18,28H2
InChIKeyXLJPZZCBEVOWAF-UHFFFAOYSA-N
XLogP5.00
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]ethanol
CID 153357282
benzyl 3-pyrazin-2-yloxypyrrolidine-1-carboxylate
CID 90636253
benzyl 4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 121160967
5-(2-phenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 146388613
benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68562874
benzyl 4-[[[2-(cyclobutylamino)pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59074849
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 167591673
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 146388650) is benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate is Nc1c(-c2ccnc(OC3CCN(C(=O)OCc4ccccc4)CC3)c2)ccc2c1CCC2.
What is the InChIKey of benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is XLJPZZCBEVOWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c28-26-23-8-4-7-20(23)9-10-24(26)21-11-14-29-25(17-21)33-22-12-15-30(16-13-22)27(31)32-18-19-5-2-1-3-6-19/h1-3,5-6,9-11,14,17,22H,4,7-8,12-13,15-16,18,28H2.
What are the key properties of benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 146388650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).