(4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

C25H28N6O2 — CID 53245861

IUPAC(4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIInChI=1S/C25H28N6O2/c1-16-15-26-24(33)22-13-17-9-10-18(14-21(17)31(16)22)23(32)28-25-27-19-7-4-5-8-20(19)30(25)12-6-11-29(2)3/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,26,33)(H,27,28,32)/t16-/m1/s1
InChIKeyUNZXJJNYRSXYJL-MRXNPFEDSA-N
MW444.54 g/mol
LogP3.50
Rot. Bonds6

About (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide

(4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (PubChem CID 53245861) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.

Molecular Properties

Compound Name(4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
PubChem CID53245861
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIInChI=1S/C25H28N6O2/c1-16-15-26-24(33)22-13-17-9-10-18(14-21(17)31(16)22)23(32)28-25-27-19-7-4-5-8-20(19)30(25)12-6-11-29(2)3/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,26,33)(H,27,28,32)/t16-/m1/s1
InChIKeyUNZXJJNYRSXYJL-MRXNPFEDSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The IUPAC name of (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (CID 53245861) is (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.
What is the SMILES notation for (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The canonical SMILES for (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21.
What is the InChIKey of (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The InChIKey is UNZXJJNYRSXYJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-15-26-24(33)22-13-17-9-10-18(14-21(17)31(16)22)23(32)28-25-27-19-7-4-5-8-20(19)30(25)12-6-11-29(2)3/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,26,33)(H,27,28,32)/t16-/m1/s1.
What are the key properties of (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
(4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is sourced from PubChem (CID 53245861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).