1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one

C21H21ClN2O — CID 134950374

IUPAC1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1C[C@@H]2c3ccccc3CCN2c2ccc(Cl)cc21
InChIInChI=1S/C21H21ClN2O/c22-15-7-8-18-17(12-15)20(24-10-3-6-21(24)25)13-19-16-5-2-1-4-14(16)9-11-23(18)19/h1-2,4-5,7-8,12,19-20H,3,6,9-11,13H2/t19-,20-/m1/s1
InChIKeyRRMNFLPKOUESBQ-WOJBJXKFSA-N
MW352.86 g/mol
LogP4.51
Rot. Bonds1

About 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one

1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one (PubChem CID 134950374) has the molecular formula C21H21ClN2O and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one
PubChem CID134950374
Molecular FormulaC21H21ClN2O
Molecular Weight352.86 g/mol
Exact Mass352.13
IUPAC Name1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1C[C@@H]2c3ccccc3CCN2c2ccc(Cl)cc21
InChIInChI=1S/C21H21ClN2O/c22-15-7-8-18-17(12-15)20(24-10-3-6-21(24)25)13-19-16-5-2-1-4-14(16)9-11-23(18)19/h1-2,4-5,7-8,12,19-20H,3,6,9-11,13H2/t19-,20-/m1/s1
InChIKeyRRMNFLPKOUESBQ-WOJBJXKFSA-N
XLogP4.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one (CID 134950374) is 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1C[C@@H]2c3ccccc3CCN2c2ccc(Cl)cc21.
What is the InChIKey of 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one?
The InChIKey is RRMNFLPKOUESBQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H21ClN2O/c22-15-7-8-18-17(12-15)20(24-10-3-6-21(24)25)13-19-16-5-2-1-4-14(16)9-11-23(18)19/h1-2,4-5,7-8,12,19-20H,3,6,9-11,13H2/t19-,20-/m1/s1.
What are the key properties of 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one?
1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one has a molecular weight of 352.86 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11bR,13R)-2-chloro-7,11b,12,13-tetrahydro-6H-isoquinolino[2,1-a]quinolin-13-yl]pyrrolidin-2-one is sourced from PubChem (CID 134950374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).