4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen

C37H53N7O3 — CID 143414054

IUPAC4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen
SMILESCc1nc(Nc2ccc(C(=O)NC(C)C)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2C2=CCC=CC3CC23)CC1.[H][H].[H][H]
InChIInChI=1S/C37H49N7O3.2H2/c1-24(2)39-35(45)26-8-10-29(11-9-26)41-36-38-21-28(25(3)40-36)22-42-16-12-31(13-17-42)44-34(32-7-5-4-6-27-20-33(27)32)23-43(37(44)46)30-14-18-47-19-15-30;;/h4,6-11,21,24,27,30-31,33-34H,5,12-20,22-23H2,1-3H3,(H,39,45)(H,38,40,41);2*1H/t27?,33?,34-;;/m0../s1
InChIKeyAXZNZNRHXJZWDO-UIJVBDNUSA-N
MW643.88 g/mol
LogP5.93
Rot. Bonds9

About 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen

4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen (PubChem CID 143414054) has the molecular formula C37H53N7O3 and a molecular weight of 643.88 g/mol. Its IUPAC name is 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen
PubChem CID143414054
Molecular FormulaC37H53N7O3
Molecular Weight643.88 g/mol
Exact Mass643.42
IUPAC Name4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen
SMILESCc1nc(Nc2ccc(C(=O)NC(C)C)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2C2=CCC=CC3CC23)CC1.[H][H].[H][H]
InChIInChI=1S/C37H49N7O3.2H2/c1-24(2)39-35(45)26-8-10-29(11-9-26)41-36-38-21-28(25(3)40-36)22-42-16-12-31(13-17-42)44-34(32-7-5-4-6-27-20-33(27)32)23-43(37(44)46)30-14-18-47-19-15-30;;/h4,6-11,21,24,27,30-31,33-34H,5,12-20,22-23H2,1-3H3,(H,39,45)(H,38,40,41);2*1H/t27?,33?,34-;;/m0../s1
InChIKeyAXZNZNRHXJZWDO-UIJVBDNUSA-N
XLogP5.93
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.88
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen?
The IUPAC name of 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen (CID 143414054) is 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen.
What is the SMILES notation for 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen?
The canonical SMILES for 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen is Cc1nc(Nc2ccc(C(=O)NC(C)C)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2C2=CCC=CC3CC23)CC1.[H][H].[H][H].
What is the InChIKey of 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen?
The InChIKey is AXZNZNRHXJZWDO-UIJVBDNUSA-N. The full InChI is InChI=1S/C37H49N7O3.2H2/c1-24(2)39-35(45)26-8-10-29(11-9-26)41-36-38-21-28(25(3)40-36)22-42-16-12-31(13-17-42)44-34(32-7-5-4-6-27-20-33(27)32)23-43(37(44)46)30-14-18-47-19-15-30;;/h4,6-11,21,24,27,30-31,33-34H,5,12-20,22-23H2,1-3H3,(H,39,45)(H,38,40,41);2*1H/t27?,33?,34-;;/m0../s1.
What are the key properties of 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen?
4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen has a molecular weight of 643.88 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-[(5R)-5-(2-bicyclo[5.1.0]octa-2,5-dienyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]-N-propan-2-ylbenzamide;molecular hydrogen is sourced from PubChem (CID 143414054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).