benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine

C40H45Cl2N5O5 — CID 158912483

IUPACbenzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine
SMILESNNc1cccc(Cl)c1.O=C(OCc1ccccc1)N1CCC2(CC1)CNc1cc(Cl)ccc12.O=CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O2.C14H17NO3.C6H7ClN2/c21-16-6-7-17-18(12-16)22-14-20(17)8-10-23(11-9-20)19(24)25-13-15-4-2-1-3-5-15;16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13;7-5-2-1-3-6(4-5)9-8/h1-7,12,22H,8-11,13-14H2;1-5,10,12H,6-9,11H2;1-4,9H,8H2
InChIKeyJGVBISLZZWCSJI-UHFFFAOYSA-N
MW746.74 g/mol
LogP8.30
Rot. Bonds6

About benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine

benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine (PubChem CID 158912483) has the molecular formula C40H45Cl2N5O5 and a molecular weight of 746.74 g/mol. Its IUPAC name is benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine.

Molecular Properties

Compound Namebenzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine
PubChem CID158912483
Molecular FormulaC40H45Cl2N5O5
Molecular Weight746.74 g/mol
Exact Mass745.28
IUPAC Namebenzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine
SMILESNNc1cccc(Cl)c1.O=C(OCc1ccccc1)N1CCC2(CC1)CNc1cc(Cl)ccc12.O=CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O2.C14H17NO3.C6H7ClN2/c21-16-6-7-17-18(12-16)22-14-20(17)8-10-23(11-9-20)19(24)25-13-15-4-2-1-3-5-15;16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13;7-5-2-1-3-6(4-5)9-8/h1-7,12,22H,8-11,13-14H2;1-5,10,12H,6-9,11H2;1-4,9H,8H2
InChIKeyJGVBISLZZWCSJI-UHFFFAOYSA-N
XLogP8.30
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.74
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 22490355
benzyl spiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 162726920
benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane
CID 91597333
benzyl 4-(3-formylcyclobutyl)piperidine-1-carboxylate
CID 146316204
benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 71246037
benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110076155
benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate
CID 164862844
benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 90232420
benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate
CID 67419760
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid
CID 141009133
benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 170459934

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine?
The IUPAC name of benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine (CID 158912483) is benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine.
What is the SMILES notation for benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine?
The canonical SMILES for benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine is NNc1cccc(Cl)c1.O=C(OCc1ccccc1)N1CCC2(CC1)CNc1cc(Cl)ccc12.O=CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine?
The InChIKey is JGVBISLZZWCSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2.C14H17NO3.C6H7ClN2/c21-16-6-7-17-18(12-16)22-14-20(17)8-10-23(11-9-20)19(24)25-13-15-4-2-1-3-5-15;16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13;7-5-2-1-3-6(4-5)9-8/h1-7,12,22H,8-11,13-14H2;1-5,10,12H,6-9,11H2;1-4,9H,8H2.
What are the key properties of benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine?
benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine has a molecular weight of 746.74 g/mol, XLogP of 8.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine is sourced from PubChem (CID 158912483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).