(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

C24H35N3O4 — CID 154564339

IUPAC(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCc1ccccc1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCO)C1
InChIInChI=1S/C24H35N3O4/c1-18-4-2-3-5-21(18)22(29)27-10-7-19-16-20(26-11-14-31-15-12-26)6-8-24(19,17-27)23(30)25-9-13-28/h2-5,19-20,28H,6-17H2,1H3,(H,25,30)/t19-,20+,24-/m1/s1
InChIKeyLPBPXAYLOVEHQK-JXALWOEJSA-N
MW429.56 g/mol
LogP1.44
Rot. Bonds5

About (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (PubChem CID 154564339) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
PubChem CID154564339
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCc1ccccc1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCO)C1
InChIInChI=1S/C24H35N3O4/c1-18-4-2-3-5-21(18)22(29)27-10-7-19-16-20(26-11-14-31-15-12-26)6-8-24(19,17-27)23(30)25-9-13-28/h2-5,19-20,28H,6-17H2,1H3,(H,25,30)/t19-,20+,24-/m1/s1
InChIKeyLPBPXAYLOVEHQK-JXALWOEJSA-N
XLogP1.44
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-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-(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
(2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110472085
(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,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)-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-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,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)-6-morpholin-4-yl-N-[(4-phenylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
CID 154920972
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 138382236
(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-[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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The IUPAC name of (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) is (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.
What is the SMILES notation for (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The canonical SMILES for (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is Cc1ccccc1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCO)C1.
What is the InChIKey of (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The InChIKey is LPBPXAYLOVEHQK-JXALWOEJSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-18-4-2-3-5-21(18)22(29)27-10-7-19-16-20(26-11-14-31-15-12-26)6-8-24(19,17-27)23(30)25-9-13-28/h2-5,19-20,28H,6-17H2,1H3,(H,25,30)/t19-,20+,24-/m1/s1.
What are the key properties of (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is sourced from PubChem (CID 154564339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).