(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone

C14H17ClN2O — CID 82584648

IUPAC(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1CNCc2cc(Cl)ccc21)N1CCCC1
InChIInChI=1S/C14H17ClN2O/c15-11-3-4-12-10(7-11)8-16-9-13(12)14(18)17-5-1-2-6-17/h3-4,7,13,16H,1-2,5-6,8-9H2
InChIKeyPZRWDCKMVCEHLE-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.15
Rot. Bonds1

About (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone

(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone (PubChem CID 82584648) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone
PubChem CID82584648
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1CNCc2cc(Cl)ccc21)N1CCCC1
InChIInChI=1S/C14H17ClN2O/c15-11-3-4-12-10(7-11)8-16-9-13(12)14(18)17-5-1-2-6-17/h3-4,7,13,16H,1-2,5-6,8-9H2
InChIKeyPZRWDCKMVCEHLE-UHFFFAOYSA-N
XLogP2.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone (CID 82584648) is (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone is O=C(C1CNCc2cc(Cl)ccc21)N1CCCC1.
What is the InChIKey of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is PZRWDCKMVCEHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-11-3-4-12-10(7-11)8-16-9-13(12)14(18)17-5-1-2-6-17/h3-4,7,13,16H,1-2,5-6,8-9H2.
What are the key properties of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone?
(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 264.76 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 82584648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).