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

C23H37N5O3 — CID 154569945

IUPAC(4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cn(C)nc2C)C1
InChIInChI=1S/C23H37N5O3/c1-4-21(29)28-8-6-19-13-20(27-9-11-31-12-10-27)5-7-23(19,16-28)22(30)24-14-18-15-26(3)25-17(18)2/h15,19-20H,4-14,16H2,1-3H3,(H,24,30)/t19-,20+,23-/m1/s1
InChIKeyZQSXSTYQKCOMQW-ZRCGQRJVSA-N
MW431.58 g/mol
LogP1.47
Rot. Bonds5

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

(4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (PubChem CID 154569945) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
PubChem CID154569945
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name(4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cn(C)nc2C)C1
InChIInChI=1S/C23H37N5O3/c1-4-21(29)28-8-6-19-13-20(27-9-11-31-12-10-27)5-7-23(19,16-28)22(30)24-14-18-15-26(3)25-17(18)2/h15,19-20H,4-14,16H2,1-3H3,(H,24,30)/t19-,20+,23-/m1/s1
InChIKeyZQSXSTYQKCOMQW-ZRCGQRJVSA-N
XLogP1.47
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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)-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
(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)-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-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-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 154921632
(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-(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
N-[(1-butyl-3-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 136520307
(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
(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)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
CID 154922899

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The IUPAC name of (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (CID 154569945) is (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.
What is the SMILES notation for (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The canonical SMILES for (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is CCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cn(C)nc2C)C1.
What is the InChIKey of (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The InChIKey is ZQSXSTYQKCOMQW-ZRCGQRJVSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-4-21(29)28-8-6-19-13-20(27-9-11-31-12-10-27)5-7-23(19,16-28)22(30)24-14-18-15-26(3)25-17(18)2/h15,19-20H,4-14,16H2,1-3H3,(H,24,30)/t19-,20+,23-/m1/s1.
What are the key properties of (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
(4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is sourced from PubChem (CID 154569945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).