benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride

C27H34Cl2N4O3 — CID 90232420

IUPACbenzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC3(CCN(C(=O)OCc4ccccc4)CC3)c3ccc(Cl)cc32)CCN1.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-20-16-30(14-11-29-20)17-25(33)32-19-27(23-8-7-22(28)15-24(23)32)9-12-31(13-10-27)26(34)35-18-21-5-3-2-4-6-21;/h2-8,15,20,29H,9-14,16-19H2,1H3;1H/t20-;/m1./s1
InChIKeySXEVBHKSPQCPBR-VEIFNGETSA-N
MW533.50 g/mol
LogP4.07
Rot. Bonds4

About benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride

benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride (PubChem CID 90232420) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride
PubChem CID90232420
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC Namebenzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC3(CCN(C(=O)OCc4ccccc4)CC3)c3ccc(Cl)cc32)CCN1.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-20-16-30(14-11-29-20)17-25(33)32-19-27(23-8-7-22(28)15-24(23)32)9-12-31(13-10-27)26(34)35-18-21-5-3-2-4-6-21;/h2-8,15,20,29H,9-14,16-19H2,1H3;1H/t20-;/m1./s1
InChIKeySXEVBHKSPQCPBR-VEIFNGETSA-N
XLogP4.07
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
CID 162372242
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
N-benzyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976872
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;benzyl 4-formylpiperidine-1-carboxylate;(3-chlorophenyl)hydrazine
CID 158912483
benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate
CID 164862844
benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate
CID 67419760
N-(3-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924663
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride?
The IUPAC name of benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride (CID 90232420) is benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride?
The canonical SMILES for benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride is C[C@@H]1CN(CC(=O)N2CC3(CCN(C(=O)OCc4ccccc4)CC3)c3ccc(Cl)cc32)CCN1.Cl.
What is the InChIKey of benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride?
The InChIKey is SXEVBHKSPQCPBR-VEIFNGETSA-N. The full InChI is InChI=1S/C27H33ClN4O3.ClH/c1-20-16-30(14-11-29-20)17-25(33)32-19-27(23-8-7-22(28)15-24(23)32)9-12-31(13-10-27)26(34)35-18-21-5-3-2-4-6-21;/h2-8,15,20,29H,9-14,16-19H2,1H3;1H/t20-;/m1./s1.
What are the key properties of benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride?
benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride has a molecular weight of 533.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-chloro-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate;hydrochloride is sourced from PubChem (CID 90232420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).