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

C35H34ClFN4O4 — CID 162457682

IUPAC8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESC=CC(=O)N1CCC2(CC1)C(=O)N(C)c1c(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12
InChIInChI=1S/C35H34ClFN4O4/c1-4-27(43)41-14-11-35(12-15-41)29-25-18-26(36)28(24-17-22(42)16-20-8-5-6-10-23(20)24)30(37)31(25)38-33(32(29)40(3)34(35)44)45-19-21-9-7-13-39(21)2/h4-6,8,10,16-18,21,42H,1,7,9,11-15,19H2,2-3H3
InChIKeyDZOPQBGEPPIQQY-UHFFFAOYSA-N
MW629.13 g/mol
LogP6.05
Rot. Bonds5

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

8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 162457682) has the molecular formula C35H34ClFN4O4 and a molecular weight of 629.13 g/mol. Its IUPAC name is 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID162457682
Molecular FormulaC35H34ClFN4O4
Molecular Weight629.13 g/mol
Exact Mass628.23
IUPAC Name8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESC=CC(=O)N1CCC2(CC1)C(=O)N(C)c1c(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12
InChIInChI=1S/C35H34ClFN4O4/c1-4-27(43)41-14-11-35(12-15-41)29-25-18-26(36)28(24-17-22(42)16-20-8-5-6-10-23(20)24)30(37)31(25)38-33(32(29)40(3)34(35)44)45-19-21-9-7-13-39(21)2/h4-6,8,10,16-18,21,42H,1,7,9,11-15,19H2,2-3H3
InChIKeyDZOPQBGEPPIQQY-UHFFFAOYSA-N
XLogP6.05
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 162457687
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
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
1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 162462998
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one
CID 164879123
4-[6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-(3-methylbutyl)-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[piperidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]butanenitrile
CID 159255344
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878936
4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766088
1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)
CID 164979582
1-[4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167139999
9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
CID 156809227

Frequently Asked Questions

What is the IUPAC name of 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 162457682) is 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is C=CC(=O)N1CCC2(CC1)C(=O)N(C)c1c(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c12.
What is the InChIKey of 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is DZOPQBGEPPIQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClFN4O4/c1-4-27(43)41-14-11-35(12-15-41)29-25-18-26(36)28(24-17-22(42)16-20-8-5-6-10-23(20)24)30(37)31(25)38-33(32(29)40(3)34(35)44)45-19-21-9-7-13-39(21)2/h4-6,8,10,16-18,21,42H,1,7,9,11-15,19H2,2-3H3.
What are the key properties of 8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 629.13 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 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)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 162457682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).