6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

C18H18ClN3O2 — CID 86685963

IUPAC6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1c1cncc(N2CC[C@@H](O)C2)c1
InChIInChI=1S/C18H18ClN3O2/c19-13-1-2-17-12(7-13)3-6-22(18(17)24)15-8-14(9-20-10-15)21-5-4-16(23)11-21/h1-2,7-10,16,23H,3-6,11H2/t16-/m1/s1
InChIKeyGBGFTIBGGIWXJV-MRXNPFEDSA-N
MW343.81 g/mol
LogP2.51
Rot. Bonds2

About 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 86685963) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
PubChem CID86685963
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1c1cncc(N2CC[C@@H](O)C2)c1
InChIInChI=1S/C18H18ClN3O2/c19-13-1-2-17-12(7-13)3-6-22(18(17)24)15-8-14(9-20-10-15)21-5-4-16(23)11-21/h1-2,7-10,16,23H,3-6,11H2/t16-/m1/s1
InChIKeyGBGFTIBGGIWXJV-MRXNPFEDSA-N
XLogP2.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (CID 86685963) is 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(Cl)cc2CCN1c1cncc(N2CC[C@@H](O)C2)c1.
What is the InChIKey of 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GBGFTIBGGIWXJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-13-1-2-17-12(7-13)3-6-22(18(17)24)15-8-14(9-20-10-15)21-5-4-16(23)11-21/h1-2,7-10,16,23H,3-6,11H2/t16-/m1/s1.
What are the key properties of 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 343.81 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86685963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).