2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone

C21H24N4O — CID 164897389

IUPAC2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone
SMILESO=C(CN1CCC(NCc2ccc3cnccc3c2)CC1)n1cccc1
InChIInChI=1S/C21H24N4O/c26-21(25-9-1-2-10-25)16-24-11-6-20(7-12-24)23-14-17-3-4-19-15-22-8-5-18(19)13-17/h1-5,8-10,13,15,20,23H,6-7,11-12,14,16H2
InChIKeyWAHNEMUBSBJEDU-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone

2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone (PubChem CID 164897389) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone.

Molecular Properties

Compound Name2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone
PubChem CID164897389
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone
SMILESO=C(CN1CCC(NCc2ccc3cnccc3c2)CC1)n1cccc1
InChIInChI=1S/C21H24N4O/c26-21(25-9-1-2-10-25)16-24-11-6-20(7-12-24)23-14-17-3-4-19-15-22-8-5-18(19)13-17/h1-5,8-10,13,15,20,23H,6-7,11-12,14,16H2
InChIKeyWAHNEMUBSBJEDU-UHFFFAOYSA-N
XLogP2.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-N-(isoquinolin-6-ylmethyl)piperidin-4-amine
CID 107037982
4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 167790200
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine
CID 58080820
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794
2-[4-[(3-hydroxyphenyl)methylamino]piperidin-1-yl]acetamide
CID 43746822
1-cyclopropyl-N-(naphthalen-2-ylmethyl)piperidin-4-amine
CID 43234184
4-(pyridin-4-ylmethylamino)piperidine-1-carboxamide
CID 43769393
1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine
CID 107038257
N-(naphthalen-2-ylmethyl)cyclopropanamine;hydrochloride
CID 67542592
N-isoquinolin-6-yl-2-piperidin-1-ylacetamide
CID 134249863
(1S)-1-cyclopentyl-N-(isoquinolin-6-ylmethyl)ethanamine
CID 107038710

Frequently Asked Questions

What is the IUPAC name of 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone?
The IUPAC name of 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone (CID 164897389) is 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone.
What is the SMILES notation for 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone?
The canonical SMILES for 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone is O=C(CN1CCC(NCc2ccc3cnccc3c2)CC1)n1cccc1.
What is the InChIKey of 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone?
The InChIKey is WAHNEMUBSBJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(25-9-1-2-10-25)16-24-11-6-20(7-12-24)23-14-17-3-4-19-15-22-8-5-18(19)13-17/h1-5,8-10,13,15,20,23H,6-7,11-12,14,16H2.
What are the key properties of 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone?
2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone has a molecular weight of 348.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(isoquinolin-6-ylmethylamino)piperidin-1-yl]-1-pyrrol-1-ylethanone is sourced from PubChem (CID 164897389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).