9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one

C34H33ClFN5O4 — CID 162457683

About 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one

9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one (PubChem CID 162457683) has the molecular formula C34H33ClFN5O4 and a molecular weight of 630.12 g/mol. Its IUPAC name is 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one.

Molecular Properties

• Compound Name: 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
• PubChem CID: 162457683
• Molecular Formula: C34H33ClFN5O4
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.22
• IUPAC Name: 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
• SMILES: C=CC(=O)N1CCC2(CC1)Nc1c(c(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)NC2=O
• InChI: InChI=1S/C34H33ClFN5O4/c1-3-26(43)41-13-10-34(11-14-41)33(44)38-31-30(39-34)24-17-25(35)27(23-16-21(42)15-19-7-4-5-9-22(19)23)28(36)29(24)37-32(31)45-18-20-8-6-12-40(20)2/h3-5,7,9,15-17,20,39,42H,1,6,8,10-14,18H2,2H3,(H,38,44)
• InChIKey: JZSAVYJIBJWALD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The IUPAC name of 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one (CID 162457683) is 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one.

What is the SMILES notation for 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The canonical SMILES for 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one is C=CC(=O)N1CCC2(CC1)Nc1c(c(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)NC2=O.

What is the InChIKey of 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The InChIKey is JZSAVYJIBJWALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5O4/c1-3-26(43)41-13-10-34(11-14-41)33(44)38-31-30(39-34)24-17-25(35)27(23-16-21(42)15-19-7-4-5-9-22(19)23)28(36)29(24)37-32(31)45-18-20-8-6-12-40(20)2/h3-5,7,9,15-17,20,39,42H,1,6,8,10-14,18H2,2H3,(H,38,44).

What are the key properties of 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one has a molecular weight of 630.12 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one is sourced from PubChem (CID 162457683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).