N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C37H47N3O2 — CID 11541920

IUPACN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@]12CC[C@@H](NC(=O)CCN3CCc4ccccc4C3)C[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2
InChIInChI=1S/C37H47N3O2/c1-36-19-16-33(38-35(42)18-23-39-22-17-30-12-5-6-13-31(30)27-39)26-37(36,32-14-7-15-34(41)25-32)20-24-40(28-36)21-8-11-29-9-3-2-4-10-29/h2-7,9-10,12-15,25,33,41H,8,11,16-24,26-28H2,1H3,(H,38,42)/t33-,36-,37-/m1/s1
InChIKeyNNPWUCZEYRNZSA-KUAYXKFLSA-N
MW565.80 g/mol
LogP6.09
Rot. Bonds9

About N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 11541920) has the molecular formula C37H47N3O2 and a molecular weight of 565.80 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID11541920
Molecular FormulaC37H47N3O2
Molecular Weight565.80 g/mol
Exact Mass565.37
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@]12CC[C@@H](NC(=O)CCN3CCc4ccccc4C3)C[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2
InChIInChI=1S/C37H47N3O2/c1-36-19-16-33(38-35(42)18-23-39-22-17-30-12-5-6-13-31(30)27-39)26-37(36,32-14-7-15-34(41)25-32)20-24-40(28-36)21-8-11-29-9-3-2-4-10-29/h2-7,9-10,12-15,25,33,41H,8,11,16-24,26-28H2,1H3,(H,38,42)/t33-,36-,37-/m1/s1
InChIKeyNNPWUCZEYRNZSA-KUAYXKFLSA-N
XLogP6.09
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 11541920) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is C[C@]12CC[C@@H](NC(=O)CCN3CCc4ccccc4C3)C[C@@]1(c1cccc(O)c1)CCN(CCCc1ccccc1)C2.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is NNPWUCZEYRNZSA-KUAYXKFLSA-N. The full InChI is InChI=1S/C37H47N3O2/c1-36-19-16-33(38-35(42)18-23-39-22-17-30-12-5-6-13-31(30)27-39)26-37(36,32-14-7-15-34(41)25-32)20-24-40(28-36)21-8-11-29-9-3-2-4-10-29/h2-7,9-10,12-15,25,33,41H,8,11,16-24,26-28H2,1H3,(H,38,42)/t33-,36-,37-/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 565.80 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 11541920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).