3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone

C27H30N4O — CID 42432452

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(N2CCC(NCc3cccnc3)CC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H30N4O/c32-27(31-15-11-22-5-1-2-6-24(22)20-31)23-7-9-26(10-8-23)30-16-12-25(13-17-30)29-19-21-4-3-14-28-18-21/h1-10,14,18,25,29H,11-13,15-17,19-20H2
InChIKeyZYAGBWVZCIZUHU-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.04
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone (PubChem CID 42432452) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone
PubChem CID42432452
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(N2CCC(NCc3cccnc3)CC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C27H30N4O/c32-27(31-15-11-22-5-1-2-6-24(22)20-31)23-7-9-26(10-8-23)30-16-12-25(13-17-30)29-19-21-4-3-14-28-18-21/h1-10,14,18,25,29H,11-13,15-17,19-20H2
InChIKeyZYAGBWVZCIZUHU-UHFFFAOYSA-N
XLogP4.04
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl]methanone
CID 26357699
3,4-dihydro-1H-isoquinolin-2-yl-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 109235348
ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 42162659
4-[4-[2-(cyclohexen-1-yl)ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 26402975
methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate
CID 126462568
4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42480056
4-[4-(3-indazol-1-ylpropylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42169432
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
(2S)-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 30983305
ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 42483061
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109236023
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone (CID 42432452) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone is O=C(c1ccc(N2CCC(NCc3cccnc3)CC2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone?
The InChIKey is ZYAGBWVZCIZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c32-27(31-15-11-22-5-1-2-6-24(22)20-31)23-7-9-26(10-8-23)30-16-12-25(13-17-30)29-19-21-4-3-14-28-18-21/h1-10,14,18,25,29H,11-13,15-17,19-20H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone has a molecular weight of 426.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone is sourced from PubChem (CID 42432452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).