[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C21H36N6O — CID 56853154

IUPAC[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCN1CCN(C[C@H]2C[C@@H](C(=O)N3CCCC3)CN(Cc3nccn3C)C2)CC1
InChIInChI=1S/C21H36N6O/c1-23-9-11-25(12-10-23)14-18-13-19(21(28)27-6-3-4-7-27)16-26(15-18)17-20-22-5-8-24(20)2/h5,8,18-19H,3-4,6-7,9-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyCYZXCLMBSFFGMG-RTBURBONSA-N
MW388.56 g/mol
LogP0.73
Rot. Bonds5

About [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56853154) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID56853154
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCN1CCN(C[C@H]2C[C@@H](C(=O)N3CCCC3)CN(Cc3nccn3C)C2)CC1
InChIInChI=1S/C21H36N6O/c1-23-9-11-25(12-10-23)14-18-13-19(21(28)27-6-3-4-7-27)16-26(15-18)17-20-22-5-8-24(20)2/h5,8,18-19H,3-4,6-7,9-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyCYZXCLMBSFFGMG-RTBURBONSA-N
XLogP0.73
TPSA47.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 56860823
[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857620
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
[(3S)-1-cyclopentylpiperidin-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97202242
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
CID 56853910
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 110258642
(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 95273427
(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56858217
(4-methoxyphenyl)-[1-[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 112840004
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97138813
(3R,5S)-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56852156

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 56853154) is [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is CN1CCN(C[C@H]2C[C@@H](C(=O)N3CCCC3)CN(Cc3nccn3C)C2)CC1.
What is the InChIKey of [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CYZXCLMBSFFGMG-RTBURBONSA-N. The full InChI is InChI=1S/C21H36N6O/c1-23-9-11-25(12-10-23)14-18-13-19(21(28)27-6-3-4-7-27)16-26(15-18)17-20-22-5-8-24(20)2/h5,8,18-19H,3-4,6-7,9-17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 388.56 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56853154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).