N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride

C37H49Cl2N3O3 — CID 11679085

IUPACN-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
SMILESCOc1ccc2c(c1)CCN(CCC(=O)N[C@H]1C[C@H]3C[C@@](c4cccc(O)c4)(C1)[C@H](C)CN3CCCc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C37H47N3O3.2ClH/c1-27-25-40(17-7-10-28-8-4-3-5-9-28)33-22-32(23-37(27,24-33)31-11-6-12-34(41)21-31)38-36(42)16-19-39-18-15-29-20-35(43-2)14-13-30(29)26-39;;/h3-6,8-9,11-14,20-21,27,32-33,41H,7,10,15-19,22-26H2,1-2H3,(H,38,42);2*1H/t27-,32+,33+,37+;;/m1../s1
InChIKeyGDTKHTYTLPAZHC-VYNCUFRISA-N
MW654.72 g/mol
LogP6.55
Rot. Bonds10

About N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride

N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride (PubChem CID 11679085) has the molecular formula C37H49Cl2N3O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
PubChem CID11679085
Molecular FormulaC37H49Cl2N3O3
Molecular Weight654.72 g/mol
Exact Mass653.32
IUPAC NameN-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
SMILESCOc1ccc2c(c1)CCN(CCC(=O)N[C@H]1C[C@H]3C[C@@](c4cccc(O)c4)(C1)[C@H](C)CN3CCCc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C37H47N3O3.2ClH/c1-27-25-40(17-7-10-28-8-4-3-5-9-28)33-22-32(23-37(27,24-33)31-11-6-12-34(41)21-31)38-36(42)16-19-39-18-15-29-20-35(43-2)14-13-30(29)26-39;;/h3-6,8-9,11-14,20-21,27,32-33,41H,7,10,15-19,22-26H2,1-2H3,(H,38,42);2*1H/t27-,32+,33+,37+;;/m1../s1
InChIKeyGDTKHTYTLPAZHC-VYNCUFRISA-N
XLogP6.55
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride with MolForge

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Related Compounds

N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide
CID 11733858
3-(diaminomethylideneamino)-N-[(1R,4S,5S,7S)-5-(3-hydroxyphenyl)-4-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide
CID 10895876
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
N-[(9R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-9-yl]-3-piperidin-1-ylpropanamide
CID 59061959
(1S,4R,5R,7R)-4-methyl-2-(3-phenylpropyl)-5-(3-propan-2-yloxyphenyl)-2-azabicyclo[3.3.1]nonan-7-amine
CID 11732266
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8-methoxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-6-phenylhexanamide
CID 22441226
[4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441373
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211772
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211816
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-8a-methyl-2-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]acetamide
CID 71217861

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride?
The IUPAC name of N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride (CID 11679085) is N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride is COc1ccc2c(c1)CCN(CCC(=O)N[C@H]1C[C@H]3C[C@@](c4cccc(O)c4)(C1)[C@H](C)CN3CCCc1ccccc1)C2.Cl.Cl.
What is the InChIKey of N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride?
The InChIKey is GDTKHTYTLPAZHC-VYNCUFRISA-N. The full InChI is InChI=1S/C37H47N3O3.2ClH/c1-27-25-40(17-7-10-28-8-4-3-5-9-28)33-22-32(23-37(27,24-33)31-11-6-12-34(41)21-31)38-36(42)16-19-39-18-15-29-20-35(43-2)14-13-30(29)26-39;;/h3-6,8-9,11-14,20-21,27,32-33,41H,7,10,15-19,22-26H2,1-2H3,(H,38,42);2*1H/t27-,32+,33+,37+;;/m1../s1.
What are the key properties of N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride?
N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride has a molecular weight of 654.72 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride is sourced from PubChem (CID 11679085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).