1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone

C30H35FN4O3 — CID 66955092

About 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone

1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 66955092) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone
• PubChem CID: 66955092
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone
• SMILES: COc1ccc(Cc2nc(NCC3CCN(C(C)=O)CC3)c(CCCO)c3c2[nH]c2ccccc23)cc1F
• InChI: InChI=1S/C30H35FN4O3/c1-19(37)35-13-11-20(12-14-35)18-32-30-23(7-5-15-36)28-22-6-3-4-8-25(22)33-29(28)26(34-30)17-21-9-10-27(38-2)24(31)16-21/h3-4,6,8-10,16,20,33,36H,5,7,11-15,17-18H2,1-2H3,(H,32,34)
• InChIKey: DVJDTWSDAGNDPV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone (CID 66955092) is 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone is COc1ccc(Cc2nc(NCC3CCN(C(C)=O)CC3)c(CCCO)c3c2[nH]c2ccccc23)cc1F.

What is the InChIKey of 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone?

The InChIKey is DVJDTWSDAGNDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-19(37)35-13-11-20(12-14-35)18-32-30-23(7-5-15-36)28-22-6-3-4-8-25(22)33-29(28)26(34-30)17-21-9-10-27(38-2)24(31)16-21/h3-4,6,8-10,16,20,33,36H,5,7,11-15,17-18H2,1-2H3,(H,32,34).

What are the key properties of 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone?

1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 518.63 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66955092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).