5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one

C22H30ClN3O3 — CID 24791455

IUPAC5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one
SMILESO=C1CCC(C(=O)N2CCc3c(Cl)cccc3C2)CN1CCCN1CCOCC1
InChIInChI=1S/C22H30ClN3O3/c23-20-4-1-3-17-15-26(10-7-19(17)20)22(28)18-5-6-21(27)25(16-18)9-2-8-24-11-13-29-14-12-24/h1,3-4,18H,2,5-16H2
InChIKeyYFXGDDCYLQALAE-UHFFFAOYSA-N
MW419.95 g/mol
LogP2.19
Rot. Bonds5

About 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one

5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one (PubChem CID 24791455) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one.

Molecular Properties

Compound Name5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one
PubChem CID24791455
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one
SMILESO=C1CCC(C(=O)N2CCc3c(Cl)cccc3C2)CN1CCCN1CCOCC1
InChIInChI=1S/C22H30ClN3O3/c23-20-4-1-3-17-15-26(10-7-19(17)20)22(28)18-5-6-21(27)25(16-18)9-2-8-24-11-13-29-14-12-24/h1,3-4,18H,2,5-16H2
InChIKeyYFXGDDCYLQALAE-UHFFFAOYSA-N
XLogP2.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one?
The IUPAC name of 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one (CID 24791455) is 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one.
What is the SMILES notation for 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one?
The canonical SMILES for 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one is O=C1CCC(C(=O)N2CCc3c(Cl)cccc3C2)CN1CCCN1CCOCC1.
What is the InChIKey of 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one?
The InChIKey is YFXGDDCYLQALAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c23-20-4-1-3-17-15-26(10-7-19(17)20)22(28)18-5-6-21(27)25(16-18)9-2-8-24-11-13-29-14-12-24/h1,3-4,18H,2,5-16H2.
What are the key properties of 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one?
5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one has a molecular weight of 419.95 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-one is sourced from PubChem (CID 24791455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).