(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

C23H35Cl2N3O3 — CID 154922879

IUPAC(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
SMILESCl.Cl.O=C(NCc1ccc2c(c1)CCO2)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2
InChIInChI=1S/C23H33N3O3.2ClH/c27-22(25-15-17-1-2-21-18(13-17)5-10-29-21)23-6-3-20(26-8-11-28-12-9-26)14-19(23)4-7-24-16-23;;/h1-2,13,19-20,24H,3-12,14-16H2,(H,25,27);2*1H/t19-,20-,23-;;/m1../s1
InChIKeyOZBHJTMLUUFERP-AUBVGHGSSA-N
MW472.46 g/mol
LogP2.56
Rot. Bonds4

About (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

(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 (PubChem CID 154922879) has the molecular formula C23H35Cl2N3O3 and a molecular weight of 472.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154922879
Molecular FormulaC23H35Cl2N3O3
Molecular Weight472.46 g/mol
Exact Mass471.21
IUPAC Name(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
SMILESCl.Cl.O=C(NCc1ccc2c(c1)CCO2)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2
InChIInChI=1S/C23H33N3O3.2ClH/c27-22(25-15-17-1-2-21-18(13-17)5-10-29-21)23-6-3-20(26-8-11-28-12-9-26)14-19(23)4-7-24-16-23;;/h1-2,13,19-20,24H,3-12,14-16H2,(H,25,27);2*1H/t19-,20-,23-;;/m1../s1
InChIKeyOZBHJTMLUUFERP-AUBVGHGSSA-N
XLogP2.56
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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,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
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidine-3-carboxamide
CID 115159530
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185352
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 118792594
(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
1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclopropane-1-carboxamide
CID 99833738
1-(1-bicyclo[2.1.0]pentanyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 168896058
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.O=C(NCc1ccc2c(c1)CCO2)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2.
What is the InChIKey of (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?
The InChIKey is OZBHJTMLUUFERP-AUBVGHGSSA-N. The full InChI is InChI=1S/C23H33N3O3.2ClH/c27-22(25-15-17-1-2-21-18(13-17)5-10-29-21)23-6-3-20(26-8-11-28-12-9-26)14-19(23)4-7-24-16-23;;/h1-2,13,19-20,24H,3-12,14-16H2,(H,25,27);2*1H/t19-,20-,23-;;/m1../s1.
What are the key properties of (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?
(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 has a molecular weight of 472.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154922879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).