(5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone

C18H21Cl2N3O2 — CID 23646019

IUPAC(5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C18H21Cl2N3O2/c19-14-5-12-9-23(10-13(12)6-15(14)20)17(24)11-7-16(21-8-11)18(25)22-3-1-2-4-22/h5-6,11,16,21H,1-4,7-10H2/t11-,16-/m0/s1
InChIKeyXDUYJOAVSBIXIG-ZBEGNZNMSA-N
MW382.29 g/mol
LogP2.44
Rot. Bonds2

About (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone

(5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (PubChem CID 23646019) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
PubChem CID23646019
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name(5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C18H21Cl2N3O2/c19-14-5-12-9-23(10-13(12)6-15(14)20)17(24)11-7-16(21-8-11)18(25)22-3-1-2-4-22/h5-6,11,16,21H,1-4,7-10H2/t11-,16-/m0/s1
InChIKeyXDUYJOAVSBIXIG-ZBEGNZNMSA-N
XLogP2.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16226605
5-chloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 11681778
(2S,4S)-1-{(2S,4S)-4-[2-(5-Chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl}-4-fluoropyrrolidine-2-carbonitrile
CID 46916435
(2s)-1-({(2s,4s)-4-[2-(5-Chloro-1,3-dihydro-2h-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46938704
(2S)-N-[(3,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458133
(2S)-N-[(4-chloro-2-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458890
(2S)-N-[(4-chloro-2-methylphenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67462995
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2,3-dihydro-1H-isoindole-1-carbonyl)pyrrolidine-2-carboxamide
CID 74221593
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methyl-1-[(2R)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 76072702
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-2,3-dihydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carboxamide
CID 131636467
(2R)-N-[(4-chloro-2-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 71463300
(2R)-2-[(7R,8aS)-7-amino-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 155164382

Frequently Asked Questions

What is the IUPAC name of (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (CID 23646019) is (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2cc(Cl)c(Cl)cc2C1.
What is the InChIKey of (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The InChIKey is XDUYJOAVSBIXIG-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c19-14-5-12-9-23(10-13(12)6-15(14)20)17(24)11-7-16(21-8-11)18(25)22-3-1-2-4-22/h5-6,11,16,21H,1-4,7-10H2/t11-,16-/m0/s1.
What are the key properties of (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
(5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone has a molecular weight of 382.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dichloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 23646019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).