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

C18H22ClN3O2 — CID 11681778

IUPAC(5-chloro-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)N1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C18H22ClN3O2/c19-15-4-3-12-10-22(11-14(12)7-15)17(23)13-8-16(20-9-13)18(24)21-5-1-2-6-21/h3-4,7,13,16,20H,1-2,5-6,8-11H2/t13-,16-/m0/s1
InChIKeyLUXKMGMUURSVQM-BBRMVZONSA-N
MW347.85 g/mol
LogP1.78
Rot. Bonds2

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

(5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (PubChem CID 11681778) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
PubChem CID11681778
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(5-chloro-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)N1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C18H22ClN3O2/c19-15-4-3-12-10-22(11-14(12)7-15)17(23)13-8-16(20-9-13)18(24)21-5-1-2-6-21/h3-4,7,13,16,20H,1-2,5-6,8-11H2/t13-,16-/m0/s1
InChIKeyLUXKMGMUURSVQM-BBRMVZONSA-N
XLogP1.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (CID 11681778) is (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (5-chloro-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)N1Cc2ccc(Cl)cc2C1.
What is the InChIKey of (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The InChIKey is LUXKMGMUURSVQM-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-15-4-3-12-10-22(11-14(12)7-15)17(23)13-8-16(20-9-13)18(24)21-5-1-2-6-21/h3-4,7,13,16,20H,1-2,5-6,8-11H2/t13-,16-/m0/s1.
What are the key properties of (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
(5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone has a molecular weight of 347.85 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dihydroisoindol-2-yl)-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 11681778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).