4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile

C18H28N4O — CID 100769071

IUPAC4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile
SMILESCCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C18H28N4O/c1-3-4-5-9-17-16(20)11-15(12-19)22(17)13-18(23)21-10-7-6-8-14(21)2/h11,14H,3-10,13,20H2,1-2H3/t14-/m0/s1
InChIKeyHDCHCWSUVRMKSP-AWEZNQCLSA-N
MW316.45 g/mol
LogP3.08
Rot. Bonds6

About 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile

4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile (PubChem CID 100769071) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile
PubChem CID100769071
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile
SMILESCCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C18H28N4O/c1-3-4-5-9-17-16(20)11-15(12-19)22(17)13-18(23)21-10-7-6-8-14(21)2/h11,14H,3-10,13,20H2,1-2H3/t14-/m0/s1
InChIKeyHDCHCWSUVRMKSP-AWEZNQCLSA-N
XLogP3.08
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
3-(3-amino-4-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071343
[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 156640770
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 79410340
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355
5-amino-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one
CID 62815109
[(2S)-2-methylpiperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 92719861
2-(dipropylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 86910557
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
CID 97317052

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile (CID 100769071) is 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile is CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C.
What is the InChIKey of 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile?
The InChIKey is HDCHCWSUVRMKSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-4-5-9-17-16(20)11-15(12-19)22(17)13-18(23)21-10-7-6-8-14(21)2/h11,14H,3-10,13,20H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile?
4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile has a molecular weight of 316.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile is sourced from PubChem (CID 100769071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).