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-1,4'-piperidine]-2-one

C34H32ClFN4O4 — CID 156809310

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-1,4'-piperidine]-2-one
SMILESC=CC(=O)N1CCC2(CC1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12
InChIInChI=1S/C34H32ClFN4O4/c1-3-26(42)40-13-10-34(11-14-40)28-24-17-25(35)27(23-16-21(41)15-19-7-4-5-9-22(19)23)29(36)30(24)37-32(31(28)38-33(34)43)44-18-20-8-6-12-39(20)2/h3-5,7,9,15-17,20,41H,1,6,8,10-14,18H2,2H3,(H,38,43)/t20-/m0/s1
InChIKeySCYFQBTYXRPJSU-FQEVSTJZSA-N
MW615.11 g/mol
LogP6.02
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-1,4'-piperidine]-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-1,4'-piperidine]-2-one (PubChem CID 156809310) has the molecular formula C34H32ClFN4O4 and a molecular weight of 615.11 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-1,4'-piperidine]-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-1,4'-piperidine]-2-one
PubChem CID156809310
Molecular FormulaC34H32ClFN4O4
Molecular Weight615.11 g/mol
Exact Mass614.21
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-1,4'-piperidine]-2-one
SMILESC=CC(=O)N1CCC2(CC1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12
InChIInChI=1S/C34H32ClFN4O4/c1-3-26(42)40-13-10-34(11-14-40)28-24-17-25(35)27(23-16-21(41)15-19-7-4-5-9-22(19)23)29(36)30(24)37-32(31(28)38-33(34)43)44-18-20-8-6-12-39(20)2/h3-5,7,9,15-17,20,41H,1,6,8,10-14,18H2,2H3,(H,38,43)/t20-/m0/s1
InChIKeySCYFQBTYXRPJSU-FQEVSTJZSA-N
XLogP6.02
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.11
LogP ≤ 56.02
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-1,4'-piperidine]-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-1,4'-piperidine]-2-one (CID 156809310) 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-1,4'-piperidine]-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-1,4'-piperidine]-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-1,4'-piperidine]-2-one is C=CC(=O)N1CCC2(CC1)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-1,4'-piperidine]-2-one?
The InChIKey is SCYFQBTYXRPJSU-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H32ClFN4O4/c1-3-26(42)40-13-10-34(11-14-40)28-24-17-25(35)27(23-16-21(41)15-19-7-4-5-9-22(19)23)29(36)30(24)37-32(31(28)38-33(34)43)44-18-20-8-6-12-39(20)2/h3-5,7,9,15-17,20,41H,1,6,8,10-14,18H2,2H3,(H,38,43)/t20-/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-1,4'-piperidine]-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-1,4'-piperidine]-2-one has a molecular weight of 615.11 g/mol, XLogP of 6.02, 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-1,4'-piperidine]-2-one is sourced from PubChem (CID 156809310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).