[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

C22H36N4O2 — CID 165422363

IUPAC[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)[C@@H]3CC[C@H](N(C)C)CN(C)C3)CC2)c1
InChIInChI=1S/C22H36N4O2/c1-23(2)20-9-8-19(16-24(3)17-20)22(27)26-12-10-25(11-13-26)15-18-6-5-7-21(14-18)28-4/h5-7,14,19-20H,8-13,15-17H2,1-4H3/t19-,20+/m1/s1
InChIKeyMIEOVKXCSHXPNL-UXHICEINSA-N
MW388.56 g/mol
LogP1.61
Rot. Bonds5

About [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 165422363) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID165422363
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)[C@@H]3CC[C@H](N(C)C)CN(C)C3)CC2)c1
InChIInChI=1S/C22H36N4O2/c1-23(2)20-9-8-19(16-24(3)17-20)22(27)26-12-10-25(11-13-26)15-18-6-5-7-21(14-18)28-4/h5-7,14,19-20H,8-13,15-17H2,1-4H3/t19-,20+/m1/s1
InChIKeyMIEOVKXCSHXPNL-UXHICEINSA-N
XLogP1.61
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 165417324
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
cyclopropyl-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]methanone
CID 110358229
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
(5R)-1-cyclopentyl-5-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-2-one
CID 29152851
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98150026
4-[(3-methoxyphenyl)methyl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperazine-1-carboxamide
CID 125447918
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-5-yl)methanone
CID 166249113

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 165422363) is [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cccc(CN2CCN(C(=O)[C@@H]3CC[C@H](N(C)C)CN(C)C3)CC2)c1.
What is the InChIKey of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is MIEOVKXCSHXPNL-UXHICEINSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-23(2)20-9-8-19(16-24(3)17-20)22(27)26-12-10-25(11-13-26)15-18-6-5-7-21(14-18)28-4/h5-7,14,19-20H,8-13,15-17H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 388.56 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 165422363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).