1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

C28H37N5O — CID 45203432

IUPAC1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)CCc2cccnc2)CC1
InChIInChI=1S/C28H37N5O/c1-22-26(21-32(3)30-22)20-31(2)27(18-23-8-5-4-6-9-23)25-13-16-33(17-14-25)28(34)12-11-24-10-7-15-29-19-24/h4-10,15,19,21,25,27H,11-14,16-18,20H2,1-3H3
InChIKeyNGUCJRHSGGGSFW-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.04
Rot. Bonds9

About 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 45203432) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID45203432
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)CCc2cccnc2)CC1
InChIInChI=1S/C28H37N5O/c1-22-26(21-32(3)30-22)20-31(2)27(18-23-8-5-4-6-9-23)25-13-16-33(17-14-25)28(34)12-11-24-10-7-15-29-19-24/h4-10,15,19,21,25,27H,11-14,16-18,20H2,1-3H3
InChIKeyNGUCJRHSGGGSFW-UHFFFAOYSA-N
XLogP4.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45191528
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 45188810
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 118755311
2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone
CID 42407046
(4-imidazol-1-ylphenyl)-[4-[(1S)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 26402942
3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one
CID 45212669
(2,3-dimethylquinoxalin-6-yl)-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 42277931
N-[2-(4-fluorophenyl)-1-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466837
[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 26278942
1,3-benzodioxol-5-yl-[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 26282119
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 90648390

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 45203432) is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is Cc1nn(C)cc1CN(C)C(Cc1ccccc1)C1CCN(C(=O)CCc2cccnc2)CC1.
What is the InChIKey of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is NGUCJRHSGGGSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-22-26(21-32(3)30-22)20-31(2)27(18-23-8-5-4-6-9-23)25-13-16-33(17-14-25)28(34)12-11-24-10-7-15-29-19-24/h4-10,15,19,21,25,27H,11-14,16-18,20H2,1-3H3.
What are the key properties of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 459.64 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 45203432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).