(4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C17H24N2O3 — CID 122561212

IUPAC(4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(O)cc1O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H24N2O3/c20-15-6-5-13(16(21)9-15)10-18-17(22)19-8-7-12-3-1-2-4-14(12)11-19/h5-6,9,12,14,20-21H,1-4,7-8,10-11H2,(H,18,22)/t12-,14-/m0/s1
InChIKeyDFHRDLGQIYKMJW-JSGCOSHPSA-N
MW304.39 g/mol
LogP2.82
Rot. Bonds2

About (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 122561212) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID122561212
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(O)cc1O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H24N2O3/c20-15-6-5-13(16(21)9-15)10-18-17(22)19-8-7-12-3-1-2-4-14(12)11-19/h5-6,9,12,14,20-21H,1-4,7-8,10-11H2,(H,18,22)/t12-,14-/m0/s1
InChIKeyDFHRDLGQIYKMJW-JSGCOSHPSA-N
XLogP2.82
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 122561212) is (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(NCc1ccc(O)cc1O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DFHRDLGQIYKMJW-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-15-6-5-13(16(21)9-15)10-18-17(22)19-8-7-12-3-1-2-4-14(12)11-19/h5-6,9,12,14,20-21H,1-4,7-8,10-11H2,(H,18,22)/t12-,14-/m0/s1.
What are the key properties of (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-[(2,4-dihydroxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 122561212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).