1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone

C23H41N7O — CID 164634224

IUPAC1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
SMILESCCN1CCC(CC(=O)N2CC[C@](c3nnnn3C3CCCC3)(N(CC)CC)C2)CC1
InChIInChI=1S/C23H41N7O/c1-4-27-14-11-19(12-15-27)17-21(31)28-16-13-23(18-28,29(5-2)6-3)22-24-25-26-30(22)20-9-7-8-10-20/h19-20H,4-18H2,1-3H3/t23-/m0/s1
InChIKeyYKANEVBBGLLUBB-QHCPKHFHSA-N
MW431.63 g/mol
LogP2.68
Rot. Bonds8

About 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone

1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone (PubChem CID 164634224) has the molecular formula C23H41N7O and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
PubChem CID164634224
Molecular FormulaC23H41N7O
Molecular Weight431.63 g/mol
Exact Mass431.34
IUPAC Name1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
SMILESCCN1CCC(CC(=O)N2CC[C@](c3nnnn3C3CCCC3)(N(CC)CC)C2)CC1
InChIInChI=1S/C23H41N7O/c1-4-27-14-11-19(12-15-27)17-21(31)28-16-13-23(18-28,29(5-2)6-3)22-24-25-26-30(22)20-9-7-8-10-20/h19-20H,4-18H2,1-3H3/t23-/m0/s1
InChIKeyYKANEVBBGLLUBB-QHCPKHFHSA-N
XLogP2.68
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-Butyltetrazol-5-yl)-1-(cyclohexylmethyl)-5-methylpyrrolidin-2-one
CID 53300808
cyclobutyl-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 164631162
[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
CID 164637932
cyclopentyl-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 164639786
N-methyl-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 45184219
N,N-diethyl-1-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-3-piperidinecarboxamide
CID 45231705
N,N-dimethyl-1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-3-pyrrolidinamine
CID 56716044
N-cyclopentyl-N-[2-(dimethylamino)ethyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide
CID 25284166
N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]butanamide
CID 25450009
N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]butanamide
CID 25450013
(3R)-N,N-diethyl-1-[2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]acetyl]piperidine-3-carboxamide
CID 26329164
(3S)-N,N-diethyl-1-[2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]acetyl]piperidine-3-carboxamide
CID 26329166

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone (CID 164634224) is 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone is CCN1CCC(CC(=O)N2CC[C@](c3nnnn3C3CCCC3)(N(CC)CC)C2)CC1.
What is the InChIKey of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
The InChIKey is YKANEVBBGLLUBB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H41N7O/c1-4-27-14-11-19(12-15-27)17-21(31)28-16-13-23(18-28,29(5-2)6-3)22-24-25-26-30(22)20-9-7-8-10-20/h19-20H,4-18H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone has a molecular weight of 431.63 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1-ethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 164634224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).