1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane

C29H51N5O2 — CID 172611645

IUPAC1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane
SMILESCC(C)C.Cc1nc(CC2CCN(C(=O)CN3CCNC(CC(C)C)C3=O)CC2)n(CC2CC2)c1C
InChIInChI=1S/C25H41N5O2.C4H10/c1-17(2)13-22-25(32)29(12-9-26-22)16-24(31)28-10-7-20(8-11-28)14-23-27-18(3)19(4)30(23)15-21-5-6-21;1-4(2)3/h17,20-22,26H,5-16H2,1-4H3;4H,1-3H3
InChIKeyQWGCGSGRDGHYRD-UHFFFAOYSA-N
MW501.76 g/mol
LogP4.20
Rot. Bonds8

About 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane

1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane (PubChem CID 172611645) has the molecular formula C29H51N5O2 and a molecular weight of 501.76 g/mol. Its IUPAC name is 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane.

Molecular Properties

Compound Name1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane
PubChem CID172611645
Molecular FormulaC29H51N5O2
Molecular Weight501.76 g/mol
Exact Mass501.40
IUPAC Name1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane
SMILESCC(C)C.Cc1nc(CC2CCN(C(=O)CN3CCNC(CC(C)C)C3=O)CC2)n(CC2CC2)c1C
InChIInChI=1S/C25H41N5O2.C4H10/c1-17(2)13-22-25(32)29(12-9-26-22)16-24(31)28-10-7-20(8-11-28)14-23-27-18(3)19(4)30(23)15-21-5-6-21;1-4(2)3/h17,20-22,26H,5-16H2,1-4H3;4H,1-3H3
InChIKeyQWGCGSGRDGHYRD-UHFFFAOYSA-N
XLogP4.20
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?
The IUPAC name of 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane (CID 172611645) is 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane.
What is the SMILES notation for 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?
The canonical SMILES for 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane is CC(C)C.Cc1nc(CC2CCN(C(=O)CN3CCNC(CC(C)C)C3=O)CC2)n(CC2CC2)c1C.
What is the InChIKey of 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?
The InChIKey is QWGCGSGRDGHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2.C4H10/c1-17(2)13-22-25(32)29(12-9-26-22)16-24(31)28-10-7-20(8-11-28)14-23-27-18(3)19(4)30(23)15-21-5-6-21;1-4(2)3/h17,20-22,26H,5-16H2,1-4H3;4H,1-3H3.
What are the key properties of 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?
1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane has a molecular weight of 501.76 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[1-(cyclopropylmethyl)-4,5-dimethylimidazol-2-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane is sourced from PubChem (CID 172611645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).