N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C25H28N6O2 — CID 57403971

IUPACN-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIInChI=1S/C25H28N6O2/c1-29(2)12-6-14-31-20-8-4-3-7-19(20)27-25(31)28-23(32)18-10-9-17-15-22-24(33)26-11-5-13-30(22)21(17)16-18/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,26,33)(H,27,28,32)
InChIKeyKAKNBLVUBRXYQD-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.33
Rot. Bonds6

About N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57403971) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57403971
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIInChI=1S/C25H28N6O2/c1-29(2)12-6-14-31-20-8-4-3-7-19(20)27-25(31)28-23(32)18-10-9-17-15-22-24(33)26-11-5-13-30(22)21(17)16-18/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,26,33)(H,27,28,32)
InChIKeyKAKNBLVUBRXYQD-UHFFFAOYSA-N
XLogP3.33
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57403971) is N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21.
What is the InChIKey of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is KAKNBLVUBRXYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-29(2)12-6-14-31-20-8-4-3-7-19(20)27-25(31)28-23(32)18-10-9-17-15-22-24(33)26-11-5-13-30(22)21(17)16-18/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H,26,33)(H,27,28,32).
What are the key properties of N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57403971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).