5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide

C20H30N4O3 — CID 167781016

IUPAC5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide
SMILESCCc1[nH]c(C)nc1C(=O)N[C@@H]1C[C@@H]2C[C@@H](NC(=O)C3CCCCO3)C[C@@H]21
InChIInChI=1S/C20H30N4O3/c1-3-15-18(22-11(2)21-15)20(26)24-16-9-12-8-13(10-14(12)16)23-19(25)17-6-4-5-7-27-17/h12-14,16-17H,3-10H2,1-2H3,(H,21,22)(H,23,25)(H,24,26)/t12-,13+,14-,16+,17?/m0/s1
InChIKeyXOIKUOOQTSQNKK-JCEUBWCUSA-N
MW374.49 g/mol
LogP1.86
Rot. Bonds5

About 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide

5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide (PubChem CID 167781016) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide
PubChem CID167781016
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide
SMILESCCc1[nH]c(C)nc1C(=O)N[C@@H]1C[C@@H]2C[C@@H](NC(=O)C3CCCCO3)C[C@@H]21
InChIInChI=1S/C20H30N4O3/c1-3-15-18(22-11(2)21-15)20(26)24-16-9-12-8-13(10-14(12)16)23-19(25)17-6-4-5-7-27-17/h12-14,16-17H,3-10H2,1-2H3,(H,21,22)(H,23,25)(H,24,26)/t12-,13+,14-,16+,17?/m0/s1
InChIKeyXOIKUOOQTSQNKK-JCEUBWCUSA-N
XLogP1.86
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide?
The IUPAC name of 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide (CID 167781016) is 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide is CCc1[nH]c(C)nc1C(=O)N[C@@H]1C[C@@H]2C[C@@H](NC(=O)C3CCCCO3)C[C@@H]21.
What is the InChIKey of 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide?
The InChIKey is XOIKUOOQTSQNKK-JCEUBWCUSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-15-18(22-11(2)21-15)20(26)24-16-9-12-8-13(10-14(12)16)23-19(25)17-6-4-5-7-27-17/h12-14,16-17H,3-10H2,1-2H3,(H,21,22)(H,23,25)(H,24,26)/t12-,13+,14-,16+,17?/m0/s1.
What are the key properties of 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide?
5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-N-[(1S,3R,5S,6R)-3-(oxane-2-carbonylamino)-6-bicyclo[3.2.0]heptanyl]-1H-imidazole-4-carboxamide is sourced from PubChem (CID 167781016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).