(4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone

C28H44N4O — CID 166318916

IUPAC(4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCC(C3CCCN3c3cc(CC4CC4)ncn3)CC2)CC1
InChIInChI=1S/C28H44N4O/c1-2-3-5-21-9-11-24(12-10-21)28(33)31-16-13-23(14-17-31)26-6-4-15-32(26)27-19-25(29-20-30-27)18-22-7-8-22/h19-24,26H,2-18H2,1H3
InChIKeyOYQBJTPGVZQYGF-UHFFFAOYSA-N
MW452.69 g/mol
LogP5.63
Rot. Bonds8

About (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone

(4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone (PubChem CID 166318916) has the molecular formula C28H44N4O and a molecular weight of 452.69 g/mol. Its IUPAC name is (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone
PubChem CID166318916
Molecular FormulaC28H44N4O
Molecular Weight452.69 g/mol
Exact Mass452.35
IUPAC Name(4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCC(C3CCCN3c3cc(CC4CC4)ncn3)CC2)CC1
InChIInChI=1S/C28H44N4O/c1-2-3-5-21-9-11-24(12-10-21)28(33)31-16-13-23(14-17-31)26-6-4-15-32(26)27-19-25(29-20-30-27)18-22-7-8-22/h19-24,26H,2-18H2,1H3
InChIKeyOYQBJTPGVZQYGF-UHFFFAOYSA-N
XLogP5.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone (CID 166318916) is (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone is CCCCC1CCC(C(=O)N2CCC(C3CCCN3c3cc(CC4CC4)ncn3)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is OYQBJTPGVZQYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O/c1-2-3-5-21-9-11-24(12-10-21)28(33)31-16-13-23(14-17-31)26-6-4-15-32(26)27-19-25(29-20-30-27)18-22-7-8-22/h19-24,26H,2-18H2,1H3.
What are the key properties of (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone?
(4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 452.69 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl)-[4-[1-[6-(cyclopropylmethyl)pyrimidin-4-yl]pyrrolidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166318916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).