4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one

C30H42N4O2 — CID 110195324

IUPAC4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1CN1CCN(C(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C30H42N4O2/c1-36-29-12-6-5-10-26(29)22-32-14-16-34(17-15-32)30(35)13-7-11-28-27-18-25(19-31-28)21-33(23-27)20-24-8-3-2-4-9-24/h2-6,8-10,12,25,27-28,31H,7,11,13-23H2,1H3/t25-,27-,28+/m0/s1
InChIKeySIIHJDWIATYFLU-RZDMPUFOSA-N
MW490.69 g/mol
LogP3.62
Rot. Bonds9

About 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one

4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 110195324) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID110195324
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1CN1CCN(C(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C30H42N4O2/c1-36-29-12-6-5-10-26(29)22-32-14-16-34(17-15-32)30(35)13-7-11-28-27-18-25(19-31-28)21-33(23-27)20-24-8-3-2-4-9-24/h2-6,8-10,12,25,27-28,31H,7,11,13-23H2,1H3/t25-,27-,28+/m0/s1
InChIKeySIIHJDWIATYFLU-RZDMPUFOSA-N
XLogP3.62
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195321
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-(4-cyclohexylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146071835
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 134804399
1-morpholin-4-yl-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butan-1-one;hydrochloride
CID 171703142
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide
CID 171156454
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
CID 134804739
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butan-1-one;hydrochloride
CID 171703172
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110398993
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
CID 171153756
4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride
CID 171154263
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45187773

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one (CID 110195324) is 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one is COc1ccccc1CN1CCN(C(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)CC1.
What is the InChIKey of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is SIIHJDWIATYFLU-RZDMPUFOSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-36-29-12-6-5-10-26(29)22-32-14-16-34(17-15-32)30(35)13-7-11-28-27-18-25(19-31-28)21-33(23-27)20-24-8-3-2-4-9-24/h2-6,8-10,12,25,27-28,31H,7,11,13-23H2,1H3/t25-,27-,28+/m0/s1.
What are the key properties of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 490.69 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110195324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).