2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone

C21H34N4O — CID 97451310

IUPAC2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1ccnc1CN1CCC2(CCC(CC(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C21H34N4O/c1-23-15-10-22-19(23)17-24-13-8-21(9-14-24)6-4-18(5-7-21)16-20(26)25-11-2-3-12-25/h10,15,18H,2-9,11-14,16-17H2,1H3
InChIKeyHBHAEVPQSPJFPL-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.20
Rot. Bonds4

About 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone

2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 97451310) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
PubChem CID97451310
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1ccnc1CN1CCC2(CCC(CC(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C21H34N4O/c1-23-15-10-22-19(23)17-24-13-8-21(9-14-24)6-4-18(5-7-21)16-20(26)25-11-2-3-12-25/h10,15,18H,2-9,11-14,16-17H2,1H3
InChIKeyHBHAEVPQSPJFPL-UHFFFAOYSA-N
XLogP3.20
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 119064859
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
2-[3-(cyclohexylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 155872635
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-3-ylmethanone
CID 97450387
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 97154142
2-(3-propan-2-yl-3-azaspiro[5.5]undecan-9-yl)-1-pyrrolidin-1-ylethanone
CID 155880003
1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane
CID 97451334
(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 95273427
[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 126780167

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone (CID 97451310) is 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone is Cn1ccnc1CN1CCC2(CCC(CC(=O)N3CCCC3)CC2)CC1.
What is the InChIKey of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HBHAEVPQSPJFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-23-15-10-22-19(23)17-24-13-8-21(9-14-24)6-4-18(5-7-21)16-20(26)25-11-2-3-12-25/h10,15,18H,2-9,11-14,16-17H2,1H3.
What are the key properties of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 358.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97451310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).