8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one

C33H30ClFN4O4 — CID 156809274

IUPAC8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one
SMILESC=CC(=O)N1CCC2(C1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12
InChIInChI=1S/C33H30ClFN4O4/c1-3-25(41)39-12-10-33(17-39)27-23-15-24(34)26(22-14-20(40)13-18-7-4-5-9-21(18)22)28(35)29(23)36-31(30(27)37-32(33)42)43-16-19-8-6-11-38(19)2/h3-5,7,9,13-15,19,40H,1,6,8,10-12,16-17H2,2H3,(H,37,42)/t19-,33?/m0/s1
InChIKeyVKEARTPRBRYREF-LPEGZLAKSA-N
MW601.08 g/mol
LogP5.63
Rot. Bonds5

About 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one

8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one (PubChem CID 156809274) has the molecular formula C33H30ClFN4O4 and a molecular weight of 601.08 g/mol. Its IUPAC name is 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one
PubChem CID156809274
Molecular FormulaC33H30ClFN4O4
Molecular Weight601.08 g/mol
Exact Mass600.19
IUPAC Name8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one
SMILESC=CC(=O)N1CCC2(C1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12
InChIInChI=1S/C33H30ClFN4O4/c1-3-25(41)39-12-10-33(17-39)27-23-15-24(34)26(22-14-20(40)13-18-7-4-5-9-21(18)22)28(35)29(23)36-31(30(27)37-32(33)42)43-16-19-8-6-11-38(19)2/h3-5,7,9,13-15,19,40H,1,6,8,10-12,16-17H2,2H3,(H,37,42)/t19-,33?/m0/s1
InChIKeyVKEARTPRBRYREF-LPEGZLAKSA-N
XLogP5.63
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one?
The IUPAC name of 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one (CID 156809274) is 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one.
What is the SMILES notation for 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one?
The canonical SMILES for 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one is C=CC(=O)N1CCC2(C1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12.
What is the InChIKey of 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one?
The InChIKey is VKEARTPRBRYREF-LPEGZLAKSA-N. The full InChI is InChI=1S/C33H30ClFN4O4/c1-3-25(41)39-12-10-33(17-39)27-23-15-24(34)26(22-14-20(40)13-18-7-4-5-9-21(18)22)28(35)29(23)36-31(30(27)37-32(33)42)43-16-19-8-6-11-38(19)2/h3-5,7,9,13-15,19,40H,1,6,8,10-12,16-17H2,2H3,(H,37,42)/t19-,33?/m0/s1.
What are the key properties of 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one?
8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one has a molecular weight of 601.08 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,3'-pyrrolidine]-2-one is sourced from PubChem (CID 156809274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).