1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

C33H32ClFN6O3 — CID 158136870

About 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158136870) has the molecular formula C33H32ClFN6O3 and a molecular weight of 615.11 g/mol. Its IUPAC name is 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158136870
• Molecular Formula: C33H32ClFN6O3
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.22
• IUPAC Name: 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nnc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1
• InChI: InChI=1S/C33H32ClFN6O3/c1-3-27(43)40-13-10-20(11-14-40)41-32-25-17-26(34)28(24-16-22(42)15-19-7-4-5-9-23(19)24)29(35)30(25)36-33(31(32)37-38-41)44-18-21-8-6-12-39(21)2/h3-5,7,9,15-17,20-21,42H,1,6,8,10-14,18H2,2H3/t21-/m0/s1
• InChIKey: FTLISEAPVKQZLK-NRFANRHFSA-N
• XLogP: 6.12
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 158136870) is 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nnc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1.

What is the InChIKey of 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is FTLISEAPVKQZLK-NRFANRHFSA-N. The full InChI is InChI=1S/C33H32ClFN6O3/c1-3-27(43)40-13-10-20(11-14-40)41-32-25-17-26(34)28(24-16-22(42)15-19-7-4-5-9-23(19)24)29(35)30(25)36-33(31(32)37-38-41)44-18-21-8-6-12-39(21)2/h3-5,7,9,15-17,20-21,42H,1,6,8,10-14,18H2,2H3/t21-/m0/s1.

What are the key properties of 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 615.11 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158136870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).