[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C30H37ClN6O2S — CID 174232514

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 174232514) has the molecular formula C30H37ClN6O2S and a molecular weight of 581.19 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 174232514
• Molecular Formula: C30H37ClN6O2S
• Molecular Weight: 581.19 g/mol
• Exact Mass: 580.24
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(C[C@@H](CN)CCl)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C30H37ClN6O2S/c1-35-28-21(8-19(9-24(28)39-2)30(38)37-14-18-5-6-22(37)26(18)33)34-29(35)23-10-25-27(36(23)13-16-3-4-16)20(15-40-25)7-17(11-31)12-32/h8-10,15-18,22,26H,3-7,11-14,32-33H2,1-2H3/t17-,18-,22-,26-/m1/s1
• InChIKey: OBSQPMBXCPWFHA-SREZVVCNSA-N
• XLogP: 4.59
• TPSA: 104.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.19
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 174232514) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(C[C@@H](CN)CCl)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is OBSQPMBXCPWFHA-SREZVVCNSA-N. The full InChI is InChI=1S/C30H37ClN6O2S/c1-35-28-21(8-19(9-24(28)39-2)30(38)37-14-18-5-6-22(37)26(18)33)34-29(35)23-10-25-27(36(23)13-16-3-4-16)20(15-40-25)7-17(11-31)12-32/h8-10,15-18,22,26H,3-7,11-14,32-33H2,1-2H3/t17-,18-,22-,26-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 581.19 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 174232514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).