(4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone

C20H30N4O2 — CID 45242255

IUPAC(4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC(O)CC1)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H30N4O2/c25-18-4-2-16(3-5-18)19(26)24-13-8-17(14-24)15-6-11-23(12-7-15)20-21-9-1-10-22-20/h1,9-10,15-18,25H,2-8,11-14H2
InChIKeyRNUOQBPKHVCBNG-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.09
Rot. Bonds3

About (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone

(4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 45242255) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID45242255
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC(O)CC1)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H30N4O2/c25-18-4-2-16(3-5-18)19(26)24-13-8-17(14-24)15-6-11-23(12-7-15)20-21-9-1-10-22-20/h1,9-10,15-18,25H,2-8,11-14H2
InChIKeyRNUOQBPKHVCBNG-UHFFFAOYSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone (CID 45242255) is (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone is O=C(C1CCC(O)CC1)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RNUOQBPKHVCBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c25-18-4-2-16(3-5-18)19(26)24-13-8-17(14-24)15-6-11-23(12-7-15)20-21-9-1-10-22-20/h1,9-10,15-18,25H,2-8,11-14H2.
What are the key properties of (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
(4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 358.49 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 45242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).