benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate

C30H29NO3 — CID 58423578

IUPACbenzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate
SMILESCC(=O)c1ccc(C2=CC3(CCN(C(=O)OCc4ccccc4)CC3)Cc3ccccc32)cc1
InChIInChI=1S/C30H29NO3/c1-22(32)24-11-13-25(14-12-24)28-20-30(19-26-9-5-6-10-27(26)28)15-17-31(18-16-30)29(33)34-21-23-7-3-2-4-8-23/h2-14,20H,15-19,21H2,1H3
InChIKeyPCBLUJLUVBRKLQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.30
Rot. Bonds4

About benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate

benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate (PubChem CID 58423578) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate
PubChem CID58423578
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Namebenzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate
SMILESCC(=O)c1ccc(C2=CC3(CCN(C(=O)OCc4ccccc4)CC3)Cc3ccccc32)cc1
InChIInChI=1S/C30H29NO3/c1-22(32)24-11-13-25(14-12-24)28-20-30(19-26-9-5-6-10-27(26)28)15-17-31(18-16-30)29(33)34-21-23-7-3-2-4-8-23/h2-14,20H,15-19,21H2,1H3
InChIKeyPCBLUJLUVBRKLQ-UHFFFAOYSA-N
XLogP6.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[4-(methanesulfonamido)phenyl]spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate
CID 59674453
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(4-acetylphenyl)-3-hydroxyazetidine-1-carboxylate
CID 71680317
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl 4-(4-aminophenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate;benzyl 4-[4-(methanesulfonamido)phenyl]spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate;benzyl 4-[4-(propanoylamino)phenyl]spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate;methane;4-[4-(methylsulfonylmethyl)phenyl]spiro[1H-naphthalene-2,4'-piperidine];bis(nonacosa-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28-octacosaene);N-(4-spiro[4H-naphthalene-3,4'-piperidine]-1-ylphenyl)propanamide
CID 157160227
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate (CID 58423578) is benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate is CC(=O)c1ccc(C2=CC3(CCN(C(=O)OCc4ccccc4)CC3)Cc3ccccc32)cc1.
What is the InChIKey of benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is PCBLUJLUVBRKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-22(32)24-11-13-25(14-12-24)28-20-30(19-26-9-5-6-10-27(26)28)15-17-31(18-16-30)29(33)34-21-23-7-3-2-4-8-23/h2-14,20H,15-19,21H2,1H3.
What are the key properties of benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate?
benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-acetylphenyl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58423578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).