[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone

C24H30N4O2 — CID 56719233

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCC(CO)C1
InChIInChI=1S/C24H30N4O2/c29-16-17-9-12-28(15-17)24(30)19-10-13-27(14-11-19)23-20-7-4-8-21(20)25-22(26-23)18-5-2-1-3-6-18/h1-3,5-6,17,19,29H,4,7-16H2
InChIKeyYVPCETRNDJQUJJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.69
Rot. Bonds4

About [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 56719233) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID56719233
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCC(CO)C1
InChIInChI=1S/C24H30N4O2/c29-16-17-9-12-28(15-17)24(30)19-10-13-27(14-11-19)23-20-7-4-8-21(20)25-22(26-23)18-5-2-1-3-6-18/h1-3,5-6,17,19,29H,4,7-16H2
InChIKeyYVPCETRNDJQUJJ-UHFFFAOYSA-N
XLogP2.69
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxypiperidin-1-yl)-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 24819166
[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45229762
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 45188392
N,N-diethyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 42591308
(2S)-1-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 25453908
(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 95199077
N-[(2S)-2-hydroxypropyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 25447505
1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 95219225
N-(2-methylprop-2-enyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 25279654
N-[[(3R)-oxolan-3-yl]methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 95202487
(3S)-N-(2-amino-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 26317092
1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[(3S)-piperidin-3-yl]piperidine-4-carboxamide
CID 95202898

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone (CID 56719233) is [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is YVPCETRNDJQUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-16-17-9-12-28(15-17)24(30)19-10-13-27(14-11-19)23-20-7-4-8-21(20)25-22(26-23)18-5-2-1-3-6-18/h1-3,5-6,17,19,29H,4,7-16H2.
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 406.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 56719233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).