(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

C27H37Cl2N3O2 — CID 154920972

IUPAC(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
SMILESCl.Cl.O=C(NCc1ccc(-c2ccccc2)cc1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2
InChIInChI=1S/C27H35N3O2.2ClH/c31-26(29-19-21-6-8-23(9-7-21)22-4-2-1-3-5-22)27-12-10-25(30-14-16-32-17-15-30)18-24(27)11-13-28-20-27;;/h1-9,24-25,28H,10-20H2,(H,29,31);2*1H/t24-,25+,27-;;/m1../s1
InChIKeyBOKXLJGQIIWNLG-GCANFUKOSA-N
MW506.52 g/mol
LogP4.29
Rot. Bonds5

About (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

(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 (PubChem CID 154920972) has the molecular formula C27H37Cl2N3O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154920972
Molecular FormulaC27H37Cl2N3O2
Molecular Weight506.52 g/mol
Exact Mass505.23
IUPAC Name(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
SMILESCl.Cl.O=C(NCc1ccc(-c2ccccc2)cc1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2
InChIInChI=1S/C27H35N3O2.2ClH/c31-26(29-19-21-6-8-23(9-7-21)22-4-2-1-3-5-22)27-12-10-25(30-14-16-32-17-15-30)18-24(27)11-13-28-20-27;;/h1-9,24-25,28H,10-20H2,(H,29,31);2*1H/t24-,25+,27-;;/m1../s1
InChIKeyBOKXLJGQIIWNLG-GCANFUKOSA-N
XLogP4.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.O=C(NCc1ccc(-c2ccccc2)cc1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2.
What is the InChIKey of (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?
The InChIKey is BOKXLJGQIIWNLG-GCANFUKOSA-N. The full InChI is InChI=1S/C27H35N3O2.2ClH/c31-26(29-19-21-6-8-23(9-7-21)22-4-2-1-3-5-22)27-12-10-25(30-14-16-32-17-15-30)18-24(27)11-13-28-20-27;;/h1-9,24-25,28H,10-20H2,(H,29,31);2*1H/t24-,25+,27-;;/m1../s1.
What are the key properties of (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?
(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 has a molecular weight of 506.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154920972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).