1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone

C20H32N8O — CID 164637368

IUPAC1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCCN(CC)[C@@]1(c2nnnn2C2CCCC2)CCN(C(=O)Cn2ccnc2C)C1
InChIInChI=1S/C20H32N8O/c1-4-27(5-2)20(19-22-23-24-28(19)17-8-6-7-9-17)10-12-26(15-20)18(29)14-25-13-11-21-16(25)3/h11,13,17H,4-10,12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyICXIMNXKVZLUBZ-FQEVSTJZSA-N
MW400.53 g/mol
LogP1.76
Rot. Bonds7

About 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 164637368) has the molecular formula C20H32N8O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID164637368
Molecular FormulaC20H32N8O
Molecular Weight400.53 g/mol
Exact Mass400.27
IUPAC Name1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCCN(CC)[C@@]1(c2nnnn2C2CCCC2)CCN(C(=O)Cn2ccnc2C)C1
InChIInChI=1S/C20H32N8O/c1-4-27(5-2)20(19-22-23-24-28(19)17-8-6-7-9-17)10-12-26(15-20)18(29)14-25-13-11-21-16(25)3/h11,13,17H,4-10,12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyICXIMNXKVZLUBZ-FQEVSTJZSA-N
XLogP1.76
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1-Butyltetrazol-5-yl)-1-(3-imidazol-1-ylpropyl)-5-methylpyrrolidin-2-one
CID 53300809
3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine
CID 72926642
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 128994227
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
CID 132360677
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 167829193
2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
CID 25274053
N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide
CID 42289435
2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
CID 42530058
1-[2-[2-(2-Methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone
CID 45244060
2-(2-isopropyl-1H-imidazol-1-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
CID 50967017
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-1-ylacetyl)piperidine
CID 70769927
N-(2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-N-methylcyclopentanamine
CID 72889359

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 164637368) is 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone is CCN(CC)[C@@]1(c2nnnn2C2CCCC2)CCN(C(=O)Cn2ccnc2C)C1.
What is the InChIKey of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is ICXIMNXKVZLUBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N8O/c1-4-27(5-2)20(19-22-23-24-28(19)17-8-6-7-9-17)10-12-26(15-20)18(29)14-25-13-11-21-16(25)3/h11,13,17H,4-10,12,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 400.53 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 164637368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).