(7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

C19H27N5O2 — CID 173138620

About (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

(7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 173138620) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

• Compound Name: (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
• PubChem CID: 173138620
• Molecular Formula: C19H27N5O2
• Molecular Weight: 357.46 g/mol
• Exact Mass: 357.22
• IUPAC Name: (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
• SMILES: CN1CCCN(c2ccc(N3C[C@@]4(C(N)=O)CCCN4C3=O)cc2)CC1
• InChI: InChI=1S/C19H27N5O2/c1-21-9-3-10-22(13-12-21)15-4-6-16(7-5-15)23-14-19(17(20)25)8-2-11-24(19)18(23)26/h4-7H,2-3,8-14H2,1H3,(H2,20,25)/t19-/m1/s1
• InChIKey: YECWIJSZQHSYON-LJQANCHMSA-N
• XLogP: 1.09
• TPSA: 73.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.46
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?

The IUPAC name of (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 173138620) is (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

What is the SMILES notation for (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?

The canonical SMILES for (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is CN1CCCN(c2ccc(N3C[C@@]4(C(N)=O)CCCN4C3=O)cc2)CC1.

What is the InChIKey of (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?

The InChIKey is YECWIJSZQHSYON-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-21-9-3-10-22(13-12-21)15-4-6-16(7-5-15)23-14-19(17(20)25)8-2-11-24(19)18(23)26/h4-7H,2-3,8-14H2,1H3,(H2,20,25)/t19-/m1/s1.

What are the key properties of (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?

(7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 173138620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).