(4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid

C42H44N2O9 — CID 158190569

IUPAC(4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1ccc(O)c2oc(C(=O)N[C@H]3CCOc4ccccc43)cc12.CC(C)c1ccc(O)c2oc(C(=O)O)cc12.N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H21NO4.C12H12O4.C9H11NO/c1-12(2)13-7-8-17(23)20-15(13)11-19(26-20)21(24)22-16-9-10-25-18-6-4-3-5-14(16)18;1-6(2)7-3-4-9(13)11-8(7)5-10(16-11)12(14)15;10-8-5-6-11-9-4-2-1-3-7(8)9/h3-8,11-12,16,23H,9-10H2,1-2H3,(H,22,24);3-6,13H,1-2H3,(H,14,15);1-4,8H,5-6,10H2/t16-;;8-/m0.0/s1
InChIKeyFZRWKJJIVGRUEI-IEMZRKDUSA-N
MW720.82 g/mol
LogP8.94
Rot. Bonds5

About (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid

(4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid (PubChem CID 158190569) has the molecular formula C42H44N2O9 and a molecular weight of 720.82 g/mol. Its IUPAC name is (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid
PubChem CID158190569
Molecular FormulaC42H44N2O9
Molecular Weight720.82 g/mol
Exact Mass720.30
IUPAC Name(4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1ccc(O)c2oc(C(=O)N[C@H]3CCOc4ccccc43)cc12.CC(C)c1ccc(O)c2oc(C(=O)O)cc12.N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H21NO4.C12H12O4.C9H11NO/c1-12(2)13-7-8-17(23)20-15(13)11-19(26-20)21(24)22-16-9-10-25-18-6-4-3-5-14(16)18;1-6(2)7-3-4-9(13)11-8(7)5-10(16-11)12(14)15;10-8-5-6-11-9-4-2-1-3-7(8)9/h3-8,11-12,16,23H,9-10H2,1-2H3,(H,22,24);3-6,13H,1-2H3,(H,14,15);1-4,8H,5-6,10H2/t16-;;8-/m0.0/s1
InChIKeyFZRWKJJIVGRUEI-IEMZRKDUSA-N
XLogP8.94
TPSA177.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.82
LogP ≤ 58.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid 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

N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
3-bromo-7-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]thieno[3,2-b]pyridine-2-carboxamide;3-bromo-7-chlorothieno[3,2-b]pyridine-2-carboxylic acid;(4S)-3,4-dihydro-2H-chromen-4-amine
CID 159793527
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4,5-dimethyl-3-propan-2-ylfuran-2-carboxamide
CID 155135559
N-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 18193059
N-(3,4-dihydro-2H-chromen-4-yl)-4-(2-methylpropoxy)benzamide
CID 47006594
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
2-carbamothioyl-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 62365398
4-amino-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 43709544
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylthiophene-2-carboxamide
CID 31284395
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluoro-6-hydroxybenzamide
CID 104916741
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)-4-methylbenzamide
CID 43709554
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrole-2-carboxamide
CID 95572300

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid?
The IUPAC name of (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid (CID 158190569) is (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid is CC(C)c1ccc(O)c2oc(C(=O)N[C@H]3CCOc4ccccc43)cc12.CC(C)c1ccc(O)c2oc(C(=O)O)cc12.N[C@H]1CCOc2ccccc21.
What is the InChIKey of (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid?
The InChIKey is FZRWKJJIVGRUEI-IEMZRKDUSA-N. The full InChI is InChI=1S/C21H21NO4.C12H12O4.C9H11NO/c1-12(2)13-7-8-17(23)20-15(13)11-19(26-20)21(24)22-16-9-10-25-18-6-4-3-5-14(16)18;1-6(2)7-3-4-9(13)11-8(7)5-10(16-11)12(14)15;10-8-5-6-11-9-4-2-1-3-7(8)9/h3-8,11-12,16,23H,9-10H2,1-2H3,(H,22,24);3-6,13H,1-2H3,(H,14,15);1-4,8H,5-6,10H2/t16-;;8-/m0.0/s1.
What are the key properties of (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid?
(4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid has a molecular weight of 720.82 g/mol, XLogP of 8.94, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-dihydro-2H-chromen-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxamide;7-hydroxy-4-propan-2-yl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 158190569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).