[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone

C18H24ClN3O2 — CID 175819895

IUPAC[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCc2cc(Cl)cc([C@@H]3CCCN3)c2C1
InChIInChI=1S/C18H24ClN3O2/c19-14-10-13-3-5-22(18(23)21-6-8-24-9-7-21)12-16(13)15(11-14)17-2-1-4-20-17/h10-11,17,20H,1-9,12H2/t17-/m0/s1
InChIKeyAJUKVNIDNZQOJV-KRWDZBQOSA-N
MW349.86 g/mol
LogP2.57
Rot. Bonds1

About [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone

[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone (PubChem CID 175819895) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
PubChem CID175819895
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCc2cc(Cl)cc([C@@H]3CCCN3)c2C1
InChIInChI=1S/C18H24ClN3O2/c19-14-10-13-3-5-22(18(23)21-6-8-24-9-7-21)12-16(13)15(11-14)17-2-1-4-20-17/h10-11,17,20H,1-9,12H2/t17-/m0/s1
InChIKeyAJUKVNIDNZQOJV-KRWDZBQOSA-N
XLogP2.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone (CID 175819895) is [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCc2cc(Cl)cc([C@@H]3CCCN3)c2C1.
What is the InChIKey of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is AJUKVNIDNZQOJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c19-14-10-13-3-5-22(18(23)21-6-8-24-9-7-21)12-16(13)15(11-14)17-2-1-4-20-17/h10-11,17,20H,1-9,12H2/t17-/m0/s1.
What are the key properties of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone?
[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 349.86 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 175819895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).