[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H41N5O3 — CID 174030060

About [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 174030060) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 174030060
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(C5CCCOC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H41N5O3/c1-36-31-27(14-25(16-29(31)40-2)33(39)37-12-4-6-22(17-34)18-37)35-32(36)28-15-23-7-3-9-26(24-8-5-13-41-20-24)30(23)38(28)19-21-10-11-21/h3,7,9,14-16,21-22,24H,4-6,8,10-13,17-20,34H2,1-2H3/t22-,24?/m0/s1
• InChIKey: KOQXLJFLFYUEFH-OWJIYDKWSA-N
• XLogP: 5.32
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 174030060) is [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(C5CCCOC5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is KOQXLJFLFYUEFH-OWJIYDKWSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-36-31-27(14-25(16-29(31)40-2)33(39)37-12-4-6-22(17-34)18-37)35-32(36)28-15-23-7-3-9-26(24-8-5-13-41-20-24)30(23)38(28)19-21-10-11-21/h3,7,9,14-16,21-22,24H,4-6,8,10-13,17-20,34H2,1-2H3/t22-,24?/m0/s1.

What are the key properties of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 555.72 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 174030060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).