(6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C23H26N6O2 — CID 177114870

About (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 177114870) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 177114870
• Molecular Formula: C23H26N6O2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.21
• IUPAC Name: (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: Cc1cc(C)cc(CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2)CC3)c1
• InChI: InChI=1S/C23H26N6O2/c1-14-7-15(2)9-17(8-14)12-26-21-23(31)29-18(13-27-21)4-5-19(29)22(30)28-11-16-3-6-20(24)25-10-16/h3,6-10,13,19H,4-5,11-12H2,1-2H3,(H2,24,25)(H,26,27)(H,28,30)/t19-/m0/s1
• InChIKey: VBRKFHNZYWNFPW-IBGZPJMESA-N
• XLogP: 2.25
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 177114870) is (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1cc(C)cc(CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2)CC3)c1.

What is the InChIKey of (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is VBRKFHNZYWNFPW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14-7-15(2)9-17(8-14)12-26-21-23(31)29-18(13-27-21)4-5-19(29)22(30)28-11-16-3-6-20(24)25-10-16/h3,6-10,13,19H,4-5,11-12H2,1-2H3,(H2,24,25)(H,26,27)(H,28,30)/t19-/m0/s1.

What are the key properties of (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

(6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 177114870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).