methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate

C27H28ClN3O5 — CID 45250226

IUPACmethyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)C1
InChIInChI=1S/C27H28ClN3O5/c1-36-27(35)22-8-4-14-30(22)24(32)18-5-3-13-29(16-18)21-7-2-6-20-23(21)26(34)31(25(20)33)15-17-9-11-19(28)12-10-17/h2,6-7,9-12,18,22H,3-5,8,13-16H2,1H3/t18?,22-/m0/s1
InChIKeyRVBANLUOEBALSY-YSYXNDDBSA-N
MW509.99 g/mol
LogP3.52
Rot. Bonds5

About methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 45250226) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate
PubChem CID45250226
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC Namemethyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)C1
InChIInChI=1S/C27H28ClN3O5/c1-36-27(35)22-8-4-14-30(22)24(32)18-5-3-13-29(16-18)21-7-2-6-20-23(21)26(34)31(25(20)33)15-17-9-11-19(28)12-10-17/h2,6-7,9-12,18,22H,3-5,8,13-16H2,1H3/t18?,22-/m0/s1
InChIKeyRVBANLUOEBALSY-YSYXNDDBSA-N
XLogP3.52
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 125157127
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 98340427
2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45179387
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 45189494
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 45198682
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 125161822

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate (CID 45250226) is methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)C1.
What is the InChIKey of methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is RVBANLUOEBALSY-YSYXNDDBSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-36-27(35)22-8-4-14-30(22)24(32)18-5-3-13-29(16-18)21-7-2-6-20-23(21)26(34)31(25(20)33)15-17-9-11-19(28)12-10-17/h2,6-7,9-12,18,22H,3-5,8,13-16H2,1H3/t18?,22-/m0/s1.
What are the key properties of methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 509.99 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45250226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).