(3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C27H47N5O3 — CID 138685684

IUPAC(3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCOCCN1CCN(C(CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C
InChIInChI=1S/C27H47N5O3/c1-20(2)17-23-27(34)32(14-13-30(23)15-16-35-6)24(18-21(3)4)26(33)31-10-7-22(8-11-31)19-25-28-9-12-29(25)5/h9,12,20-24H,7-8,10-11,13-19H2,1-6H3/t23-,24?/m0/s1
InChIKeyYVEICTHNZOQYRB-UXMRNZNESA-N
MW489.71 g/mol
LogP2.82
Rot. Bonds11

About (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685684) has the molecular formula C27H47N5O3 and a molecular weight of 489.71 g/mol. Its IUPAC name is (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685684
Molecular FormulaC27H47N5O3
Molecular Weight489.71 g/mol
Exact Mass489.37
IUPAC Name(3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCOCCN1CCN(C(CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C
InChIInChI=1S/C27H47N5O3/c1-20(2)17-23-27(34)32(14-13-30(23)15-16-35-6)24(18-21(3)4)26(33)31-10-7-22(8-11-31)19-25-28-9-12-29(25)5/h9,12,20-24H,7-8,10-11,13-19H2,1-6H3/t23-,24?/m0/s1
InChIKeyYVEICTHNZOQYRB-UXMRNZNESA-N
XLogP2.82
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685684) is (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is COCCN1CCN(C(CC(C)C)C(=O)N2CCC(Cc3nccn3C)CC2)C(=O)[C@@H]1CC(C)C.
What is the InChIKey of (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is YVEICTHNZOQYRB-UXMRNZNESA-N. The full InChI is InChI=1S/C27H47N5O3/c1-20(2)17-23-27(34)32(14-13-30(23)15-16-35-6)24(18-21(3)4)26(33)31-10-7-22(8-11-31)19-25-28-9-12-29(25)5/h9,12,20-24H,7-8,10-11,13-19H2,1-6H3/t23-,24?/m0/s1.
What are the key properties of (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 489.71 g/mol, XLogP of 2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-methoxyethyl)-1-[4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).