(4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

C22H33N5O4 — CID 154823949

IUPAC(4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc(C3CC3)no2)C1
InChIInChI=1S/C22H33N5O4/c1-15(28)27-7-5-17-12-18(26-8-10-30-11-9-26)4-6-22(17,14-27)21(29)23-13-19-24-20(25-31-19)16-2-3-16/h16-18H,2-14H2,1H3,(H,23,29)/t17-,18+,22-/m1/s1
InChIKeyGXJGQYHVDOBGML-KGVIQGDOSA-N
MW431.54 g/mol
LogP1.30
Rot. Bonds5

About (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

(4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (PubChem CID 154823949) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
PubChem CID154823949
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name(4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc(C3CC3)no2)C1
InChIInChI=1S/C22H33N5O4/c1-15(28)27-7-5-17-12-18(26-8-10-30-11-9-26)4-6-22(17,14-27)21(29)23-13-19-24-20(25-31-19)16-2-3-16/h16-18H,2-14H2,1H3,(H,23,29)/t17-,18+,22-/m1/s1
InChIKeyGXJGQYHVDOBGML-KGVIQGDOSA-N
XLogP1.30
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide with MolForge

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Related Compounds

(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154565713
(4aR,6S,8aS)-2-acetyl-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154567742
(4aR,6S,8aS)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 163333846
(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154564339
(4aR,6S,8aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-morpholin-4-yl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 171321912
(4aR,6R,8aS)-2-(2-methylpyrimidin-4-yl)-6-morpholin-4-yl-N-propyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162630092
(4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 154922440
(4aR,6S,8aS)-2-(4-ethyl-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 157013444
(4aR,6S,8aS)-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
CID 154921270
(4aR,6S,8aS)-6-morpholin-4-yl-N-[(4-phenylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
CID 154920972
(4aR,6R,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
CID 154922879
(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162638917

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The IUPAC name of (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (CID 154823949) is (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.
What is the SMILES notation for (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The canonical SMILES for (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is CC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc(C3CC3)no2)C1.
What is the InChIKey of (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The InChIKey is GXJGQYHVDOBGML-KGVIQGDOSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-15(28)27-7-5-17-12-18(26-8-10-30-11-9-26)4-6-22(17,14-27)21(29)23-13-19-24-20(25-31-19)16-2-3-16/h16-18H,2-14H2,1H3,(H,23,29)/t17-,18+,22-/m1/s1.
What are the key properties of (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
(4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is sourced from PubChem (CID 154823949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).