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

C22H26N4O2 — CID 95199077

IUPAC(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1)N1CC(O)C1
InChIInChI=1S/C22H26N4O2/c27-17-13-26(14-17)22(28)16-8-5-11-25(12-16)21-18-9-4-10-19(18)23-20(24-21)15-6-2-1-3-7-15/h1-3,6-7,16-17,27H,4-5,8-14H2/t16-/m1/s1
InChIKeyQZMLXUVXADPTJK-MRXNPFEDSA-N
MW378.48 g/mol
LogP2.05
Rot. Bonds3

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

(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 95199077) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID95199077
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1)N1CC(O)C1
InChIInChI=1S/C22H26N4O2/c27-17-13-26(14-17)22(28)16-8-5-11-25(12-16)21-18-9-4-10-19(18)23-20(24-21)15-6-2-1-3-7-15/h1-3,6-7,16-17,27H,4-5,8-14H2/t16-/m1/s1
InChIKeyQZMLXUVXADPTJK-MRXNPFEDSA-N
XLogP2.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45229762
1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 95219225
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 45184262
(3R)-N-(4-hydroxycyclohexyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 25365414
(4-hydroxypiperidin-1-yl)-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 24819166
(3R)-N-methyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 42382090
N-(2-amino-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 45227920
(3S)-N-(2-amino-2-oxoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 26317092
(3R)-N-(2-acetamidoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 25309373
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 56702583
N-(3-amino-3-oxopropyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 45223229
N-[2-(dimethylamino)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 56716004

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone (CID 95199077) is (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone is O=C([C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1)N1CC(O)C1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is QZMLXUVXADPTJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-17-13-26(14-17)22(28)16-8-5-11-25(12-16)21-18-9-4-10-19(18)23-20(24-21)15-6-2-1-3-7-15/h1-3,6-7,16-17,27H,4-5,8-14H2/t16-/m1/s1.
What are the key properties of (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone?
(3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 378.48 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[(3R)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 95199077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).