N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C30H35N5O3 — CID 164514376

About N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 164514376) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 164514376
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3n2CCN(C)C3)C2C[C@@H]3C[C@@H]3C2)cc1
• InChI: InChI=1S/C30H35N5O3/c1-18-10-11-35(38)19(2)27(18)20-4-6-24(7-5-20)31-30(37)28(23-15-21-14-22(21)16-23)32-29(36)26-9-8-25-17-33(3)12-13-34(25)26/h4-11,21-23,28H,12-17H2,1-3H3,(H,31,37)(H,32,36)/t21-,22+,23?,28-/m0/s1
• InChIKey: JABLGFMVVONUQU-DHKVNNSVSA-N
• XLogP: 3.63
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 164514376) is N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3n2CCN(C)C3)C2C[C@@H]3C[C@@H]3C2)cc1.

What is the InChIKey of N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is JABLGFMVVONUQU-DHKVNNSVSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-18-10-11-35(38)19(2)27(18)20-4-6-24(7-5-20)31-30(37)28(23-15-21-14-22(21)16-23)32-29(36)26-9-8-25-17-33(3)12-13-34(25)26/h4-11,21-23,28H,12-17H2,1-3H3,(H,31,37)(H,32,36)/t21-,22+,23?,28-/m0/s1.

What are the key properties of N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 164514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).