(8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide

C23H25N3O3 — CID 24992367

IUPAC(8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
SMILESCC(=O)CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccccc1C)O2
InChIInChI=1S/C23H25N3O3/c1-13-7-5-6-8-16(13)20-10-9-17-18(23(28)24-12-14(2)27)11-19-21(22(17)29-20)25-15(3)26(19)4/h5-8,11,20H,9-10,12H2,1-4H3,(H,24,28)/t20-/m0/s1
InChIKeyXYIIKPMWBVDYDJ-FQEVSTJZSA-N
MW391.47 g/mol
LogP3.58
Rot. Bonds4

About (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide

(8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide (PubChem CID 24992367) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
PubChem CID24992367
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
SMILESCC(=O)CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccccc1C)O2
InChIInChI=1S/C23H25N3O3/c1-13-7-5-6-8-16(13)20-10-9-17-18(23(28)24-12-14(2)27)11-19-21(22(17)29-20)25-15(3)26(19)4/h5-8,11,20H,9-10,12H2,1-4H3,(H,24,28)/t20-/m0/s1
InChIKeyXYIIKPMWBVDYDJ-FQEVSTJZSA-N
XLogP3.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86340175
Tegoprazan
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Pad2-IN-2
CID 134580796
4-{(E)-2-[({[3-(2-Dimethylamino-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10531338
4-{(E)-2-[({[3-(2-Acetyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10555263
4-{(E)-2-[({[3-(2-Methoxymethyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10627129
4-{(E)-2-[({[3-(2-Methoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10721752
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CID 10745895
4-{(E)-2-[({[2,4-Dimethyl-3-(1-methyl-2-methylamino-1H-benzoimidazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10793125
4-{(E)-2-[({[3-(2-Ethoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 11801411
(8S)-8-(4-fluorophenyl)-N,N,2,3-tetramethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602797
(8S)-8-(4-Fluoro-2-methyl-phenyl)-2,3-dimethyl-3,6,7,8-tetrahydro-chromeno[7,8-d]imidazole-5-carboxylic Acid Dimethylamide
CID 15602801

Frequently Asked Questions

What is the IUPAC name of (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide (CID 24992367) is (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide is CC(=O)CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccccc1C)O2.
What is the InChIKey of (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is XYIIKPMWBVDYDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-13-7-5-6-8-16(13)20-10-9-17-18(23(28)24-12-14(2)27)11-19-21(22(17)29-20)25-15(3)26(19)4/h5-8,11,20H,9-10,12H2,1-4H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide?
(8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2,3-dimethyl-8-(2-methylphenyl)-N-(2-oxopropyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 24992367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).