N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide

C21H21N5O3 — CID 118985729

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESCC(C)C(NC(=O)CCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O3/c1-12(2)18(19-23-15-5-3-4-6-16(15)24-19)25-17(27)8-10-26-20(28)13-7-9-22-11-14(13)21(26)29/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyWCZUQYBEJXTOJJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.46
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (PubChem CID 118985729) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
PubChem CID118985729
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESCC(C)C(NC(=O)CCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O3/c1-12(2)18(19-23-15-5-3-4-6-16(15)24-19)25-17(27)8-10-26-20(28)13-7-9-22-11-14(13)21(26)29/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyWCZUQYBEJXTOJJ-UHFFFAOYSA-N
XLogP2.46
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51158145
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 124855705
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-pyrazol-1-ylbutanamide
CID 71827916
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 9120351
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905
3-(1,3-dioxoisoindol-2-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
CID 110204352
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide
CID 91639707
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenoxy)propanamide
CID 55595818
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (CID 118985729) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is CC(C)C(NC(=O)CCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The InChIKey is WCZUQYBEJXTOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12(2)18(19-23-15-5-3-4-6-16(15)24-19)25-17(27)8-10-26-20(28)13-7-9-22-11-14(13)21(26)29/h3-7,9,11-12,18H,8,10H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide has a molecular weight of 391.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is sourced from PubChem (CID 118985729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).