[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone

C20H32N6O3 — CID 72847573

IUPAC[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone
SMILESCn1ccnc1CN1CCN(C(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C20H32N6O3/c1-23-3-2-22-18(23)15-24-4-6-25(7-5-24)19(27)16-12-17(14-21-13-16)20(28)26-8-10-29-11-9-26/h2-3,16-17,21H,4-15H2,1H3/t16-,17-/m1/s1
InChIKeyMNNGOBFNDAJUDX-IAGOWNOFSA-N
MW404.52 g/mol
LogP-0.85
Rot. Bonds4

About [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone

[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone (PubChem CID 72847573) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone
PubChem CID72847573
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone
SMILESCn1ccnc1CN1CCN(C(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C20H32N6O3/c1-23-3-2-22-18(23)15-24-4-6-25(7-5-24)19(27)16-12-17(14-21-13-16)20(28)26-8-10-29-11-9-26/h2-3,16-17,21H,4-15H2,1H3/t16-,17-/m1/s1
InChIKeyMNNGOBFNDAJUDX-IAGOWNOFSA-N
XLogP-0.85
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone (CID 72847573) is [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone is Cn1ccnc1CN1CCN(C(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)CC1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone?
The InChIKey is MNNGOBFNDAJUDX-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-23-3-2-22-18(23)15-24-4-6-25(7-5-24)19(27)16-12-17(14-21-13-16)20(28)26-8-10-29-11-9-26/h2-3,16-17,21H,4-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone?
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone has a molecular weight of 404.52 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[(3R,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 72847573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).