(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

C23H37N5O3 — CID 157013444

IUPAC(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
SMILESCCc1nc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)ncc1C
InChIInChI=1S/C23H37N5O3/c1-3-20-17(2)15-25-22(26-20)28-8-5-18-14-19(27-9-12-31-13-10-27)4-6-23(18,16-28)21(30)24-7-11-29/h15,18-19,29H,3-14,16H2,1-2H3,(H,24,30)/t18-,19+,23-/m1/s1
InChIKeyONDXQHOAONOURI-SELNLUPBSA-N
MW431.58 g/mol
LogP1.15
Rot. Bonds6

About (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

(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 (PubChem CID 157013444) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157013444
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name(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
SMILESCCc1nc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)ncc1C
InChIInChI=1S/C23H37N5O3/c1-3-20-17(2)15-25-22(26-20)28-8-5-18-14-19(27-9-12-31-13-10-27)4-6-23(18,16-28)21(30)24-7-11-29/h15,18-19,29H,3-14,16H2,1-2H3,(H,24,30)/t18-,19+,23-/m1/s1
InChIKeyONDXQHOAONOURI-SELNLUPBSA-N
XLogP1.15
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154564339
(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
ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 70724775
(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-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
2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine
CID 133138602
ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 72886029
(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)-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
(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162638912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)ncc1C.
What is the InChIKey of (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?
The InChIKey is ONDXQHOAONOURI-SELNLUPBSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-3-20-17(2)15-25-22(26-20)28-8-5-18-14-19(27-9-12-31-13-10-27)4-6-23(18,16-28)21(30)24-7-11-29/h15,18-19,29H,3-14,16H2,1-2H3,(H,24,30)/t18-,19+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.58 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157013444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).