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

C26H30N6O2 — CID 53230342

IUPAC(3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC[C@@H]1NC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n2[C@@H]1C
InChIInChI=1S/C26H30N6O2/c1-16-17(2)32-22-15-19(11-10-18(22)14-23(32)25(34)27-16)24(33)29-26-28-20-8-5-6-9-21(20)31(26)13-7-12-30(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3,(H,27,34)(H,28,29,33)/t16-,17+/m0/s1
InChIKeyIQXDKRZFXZPPQO-DLBZAZTESA-N
MW458.57 g/mol
LogP3.89
Rot. Bonds6

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

(3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (PubChem CID 53230342) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
PubChem CID53230342
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
SMILESC[C@@H]1NC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n2[C@@H]1C
InChIInChI=1S/C26H30N6O2/c1-16-17(2)32-22-15-19(11-10-18(22)14-23(32)25(34)27-16)24(33)29-26-28-20-8-5-6-9-21(20)31(26)13-7-12-30(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3,(H,27,34)(H,28,29,33)/t16-,17+/m0/s1
InChIKeyIQXDKRZFXZPPQO-DLBZAZTESA-N
XLogP3.89
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The IUPAC name of (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide (CID 53230342) is (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide.
What is the SMILES notation for (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The canonical SMILES for (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is C[C@@H]1NC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n2[C@@H]1C.
What is the InChIKey of (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
The InChIKey is IQXDKRZFXZPPQO-DLBZAZTESA-N. The full InChI is InChI=1S/C26H30N6O2/c1-16-17(2)32-22-15-19(11-10-18(22)14-23(32)25(34)27-16)24(33)29-26-28-20-8-5-6-9-21(20)31(26)13-7-12-30(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3,(H,27,34)(H,28,29,33)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide?
(3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide is sourced from PubChem (CID 53230342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).