methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate

C25H25N5O4 — CID 11698281

IUPACmethyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(C(=O)OC)cc(C3=CC(=O)C(Cc4ccccn4)C(C)=C3)cc2[nH]1
InChIInChI=1S/C25H25N5O4/c1-4-26-25(33)30-24-28-20-11-16(10-19(22(20)29-24)23(32)34-3)15-9-14(2)18(21(31)12-15)13-17-7-5-6-8-27-17/h5-12,18H,4,13H2,1-3H3,(H3,26,28,29,30,33)
InChIKeyBWNZTOUNRWCXRZ-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate

methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate (PubChem CID 11698281) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate
PubChem CID11698281
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Namemethyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(C(=O)OC)cc(C3=CC(=O)C(Cc4ccccn4)C(C)=C3)cc2[nH]1
InChIInChI=1S/C25H25N5O4/c1-4-26-25(33)30-24-28-20-11-16(10-19(22(20)29-24)23(32)34-3)15-9-14(2)18(21(31)12-15)13-17-7-5-6-8-27-17/h5-12,18H,4,13H2,1-3H3,(H3,26,28,29,30,33)
InChIKeyBWNZTOUNRWCXRZ-UHFFFAOYSA-N
XLogP3.66
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate (CID 11698281) is methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate is CCNC(=O)Nc1nc2c(C(=O)OC)cc(C3=CC(=O)C(Cc4ccccn4)C(C)=C3)cc2[nH]1.
What is the InChIKey of methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate?
The InChIKey is BWNZTOUNRWCXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-4-26-25(33)30-24-28-20-11-16(10-19(22(20)29-24)23(32)34-3)15-9-14(2)18(21(31)12-15)13-17-7-5-6-8-27-17/h5-12,18H,4,13H2,1-3H3,(H3,26,28,29,30,33).
What are the key properties of methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate?
methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate has a molecular weight of 459.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylcarbamoylamino)-6-[5-methyl-3-oxo-4-(pyridin-2-ylmethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 11698281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).