(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H25N3O3 — CID 95152790

IUPAC(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN1CCOCC1
InChIInChI=1S/C18H25N3O3/c1-14(22)21-13-16-5-3-2-4-15(16)12-17(21)18(23)19-6-7-20-8-10-24-11-9-20/h2-5,17H,6-13H2,1H3,(H,19,23)/t17-/m0/s1
InChIKeyVVHVELGFXKJIOX-KRWDZBQOSA-N
MW331.42 g/mol
LogP0.41
Rot. Bonds4

About (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95152790) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95152790
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN1CCOCC1
InChIInChI=1S/C18H25N3O3/c1-14(22)21-13-16-5-3-2-4-15(16)12-17(21)18(23)19-6-7-20-8-10-24-11-9-20/h2-5,17H,6-13H2,1H3,(H,19,23)/t17-/m0/s1
InChIKeyVVHVELGFXKJIOX-KRWDZBQOSA-N
XLogP0.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95152790) is (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN1CCOCC1.
What is the InChIKey of (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VVHVELGFXKJIOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(22)21-13-16-5-3-2-4-15(16)12-17(21)18(23)19-6-7-20-8-10-24-11-9-20/h2-5,17H,6-13H2,1H3,(H,19,23)/t17-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95152790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).